Molecule SMILES: CC(=N)OC(=O)C1CC1
Rotational constants A, B, C (GHz): 4.32355, 0.88815, 0.78554
Dipole moment mu (Debye): 3.6155
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1479.0343
Zero-point vibrational energy (Hartree): 0.146163
Internal energy at 0 K (Hartree): -439.12129
Internal energy at 298.15 K (Hartree): -439.111982
Enthalpy at 298.15 K (Hartree): -439.111037
Free energy at 298.15 K (Hartree): -439.15653
Heat capacity at 298.15 K (cal/mol K): 33.136
Atomization energy at 0 K (kcal/mol): -1772.827131638
Atomization energy at 298.15 K (kcal/mol): -1782.983992312
Atomization enthalpy at 298.15 K (kcal/mol): -1793.059276816
Atomization free energy at 298.15 K (kcal/mol): -1651.807000916