Molecule SMILES: OC12CC3(C1)OC(=N)C23
Rotational constants A, B, C (GHz): 3.47418, 1.41624, 1.21358
Dipole moment mu (Debye): 3.2825
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1021.9105
Zero-point vibrational energy (Hartree): 0.123397
Internal energy at 0 K (Hartree): -437.752611
Internal energy at 298.15 K (Hartree): -437.745206
Enthalpy at 298.15 K (Hartree): -437.744262
Free energy at 298.15 K (Hartree): -437.784259
Heat capacity at 298.15 K (cal/mol K): 29.494
Atomization energy at 0 K (kcal/mol): -1541.8203609411
Atomization energy at 298.15 K (kcal/mol): -1551.3942657541
Atomization enthalpy at 298.15 K (kcal/mol): -1560.284185757
Atomization free energy at 298.15 K (kcal/mol): -1431.9171796631