Molecule SMILES: CC1CC2OC(=N)OC12
Rotational constants A, B, C (GHz): 3.04468, 1.46349, 1.20593
Dipole moment mu (Debye): 4.2775
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1073.3893
Zero-point vibrational energy (Hartree): 0.148936
Internal energy at 0 K (Hartree): -439.102634
Internal energy at 298.15 K (Hartree): -439.094895
Enthalpy at 298.15 K (Hartree): -439.09395
Free energy at 298.15 K (Hartree): -439.135402
Heat capacity at 298.15 K (cal/mol K): 29.666
Atomization energy at 0 K (kcal/mol): -1761.1203237341
Atomization energy at 298.15 K (kcal/mol): -1772.261746029
Atomization enthalpy at 298.15 K (kcal/mol): -1782.3370305331
Atomization free energy at 298.15 K (kcal/mol): -1638.548990764