Molecule SMILES: CC1NCC(=O)OC1C
Rotational constants A, B, C (GHz): 2.81834, 1.34358, 1.04939
Dipole moment mu (Debye): 4.7725
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1193.4372
Zero-point vibrational energy (Hartree): 0.171496
Internal energy at 0 K (Hartree): -440.324426
Internal energy at 298.15 K (Hartree): -440.315515
Enthalpy at 298.15 K (Hartree): -440.314571
Free energy at 298.15 K (Hartree): -440.35793
Heat capacity at 298.15 K (cal/mol K): 33.793
Atomization energy at 0 K (kcal/mol): -1899.9541799481
Atomization energy at 298.15 K (kcal/mol): -1912.137267183
Atomization enthalpy at 298.15 K (kcal/mol): -1923.399171206
Atomization free energy at 298.15 K (kcal/mol): -1764.47373183