Molecule SMILES: N=C1OC2C3CC3C12
Rotational constants A, B, C (GHz): 4.35194, 2.0379, 1.85532
Dipole moment mu (Debye): 2.8272
Isotropic polarizability alpha (Bohr^3): 64.78
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 751.8327
Zero-point vibrational energy (Hartree): 0.120549
Internal energy at 0 K (Hartree): -362.61425
Internal energy at 298.15 K (Hartree): -362.608287
Enthalpy at 298.15 K (Hartree): -362.607342
Free energy at 298.15 K (Hartree): -362.644173
Heat capacity at 298.15 K (cal/mol K): 24.094
Atomization energy at 0 K (kcal/mol): -1495.521491903
Atomization energy at 298.15 K (kcal/mol): -1505.11171195
Atomization enthalpy at 298.15 K (kcal/mol): -1513.408635948
Atomization free energy at 298.15 K (kcal/mol): -1393.918999677