Molecule SMILES: CC1(CO1)C(O)C1CN1
Rotational constants A, B, C (GHz): 2.96862, 1.23893, 1.05851
Dipole moment mu (Debye): 2.5822
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1206.457
Zero-point vibrational energy (Hartree): 0.170362
Internal energy at 0 K (Hartree): -440.233506
Internal energy at 298.15 K (Hartree): -440.224447
Enthalpy at 298.15 K (Hartree): -440.223503
Free energy at 298.15 K (Hartree): -440.267532
Heat capacity at 298.15 K (cal/mol K): 34.393
Atomization energy at 0 K (kcal/mol): -1842.9010616681
Atomization energy at 298.15 K (kcal/mol): -1854.991277571
Atomization enthalpy at 298.15 K (kcal/mol): -1866.253181594
Atomization free energy at 298.15 K (kcal/mol): -1707.748173248