Molecule SMILES: CC1CN1CC(O)C=O
Rotational constants A, B, C (GHz): 3.53789, 0.7899, 0.74876
Dipole moment mu (Debye): 3.0634
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1585.6391
Zero-point vibrational energy (Hartree): 0.168534
Internal energy at 0 K (Hartree): -440.259352
Internal energy at 298.15 K (Hartree): -440.249532
Enthalpy at 298.15 K (Hartree): -440.248588
Free energy at 298.15 K (Hartree): -440.294831
Heat capacity at 298.15 K (cal/mol K): 35.456
Atomization energy at 0 K (kcal/mol): -1859.119659282
Atomization energy at 298.15 K (kcal/mol): -1870.732340836
Atomization enthalpy at 298.15 K (kcal/mol): -1881.994244859
Atomization free energy at 298.15 K (kcal/mol): -1724.878541439