Molecule SMILES: CC1NCC(=O)CC1O
Rotational constants A, B, C (GHz): 2.84148, 1.31855, 1.06766
Dipole moment mu (Debye): 3.9181
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1180.0628
Zero-point vibrational energy (Hartree): 0.171647
Internal energy at 0 K (Hartree): -440.309373
Internal energy at 298.15 K (Hartree): -440.300628
Enthalpy at 298.15 K (Hartree): -440.299684
Free energy at 298.15 K (Hartree): -440.342619
Heat capacity at 298.15 K (cal/mol K): 33.851
Atomization energy at 0 K (kcal/mol): -1890.508286971
Atomization energy at 298.15 K (kcal/mol): -1902.7955407001
Atomization enthalpy at 298.15 K (kcal/mol): -1914.057444723
Atomization free energy at 298.15 K (kcal/mol): -1754.865941531