Molecule SMILES: CC1NCC(=O)C1(C)O
Rotational constants A, B, C (GHz): 2.2271, 1.65513, 1.21578
Dipole moment mu (Debye): 2.2884
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1103.8062
Zero-point vibrational energy (Hartree): 0.169738
Internal energy at 0 K (Hartree): -440.309414
Internal energy at 298.15 K (Hartree): -440.300074
Enthalpy at 298.15 K (Hartree): -440.299129
Free energy at 298.15 K (Hartree): -440.342878
Heat capacity at 298.15 K (cal/mol K): 35.827
Atomization energy at 0 K (kcal/mol): -1890.53401484
Atomization energy at 298.15 K (kcal/mol): -1902.447900714
Atomization enthalpy at 298.15 K (kcal/mol): -1913.709177228
Atomization free energy at 298.15 K (kcal/mol): -1755.028466362