Molecule SMILES: CC1NC(C)C(=O)C1O
Rotational constants A, B, C (GHz): 2.12083, 1.6569, 1.17588
Dipole moment mu (Debye): 2.3725
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1128.4016
Zero-point vibrational energy (Hartree): 0.170264
Internal energy at 0 K (Hartree): -440.306674
Internal energy at 298.15 K (Hartree): -440.29731
Enthalpy at 298.15 K (Hartree): -440.296366
Free energy at 298.15 K (Hartree): -440.340567
Heat capacity at 298.15 K (cal/mol K): 35.344
Atomization energy at 0 K (kcal/mol): -1888.81464018
Atomization energy at 298.15 K (kcal/mol): -1900.713465838
Atomization enthalpy at 298.15 K (kcal/mol): -1911.975369861
Atomization free energy at 298.15 K (kcal/mol): -1753.5782930631