Molecule SMILES: CC1NC11CC(=O)C1O
Rotational constants A, B, C (GHz): 2.62677, 1.2542, 1.0752
Dipole moment mu (Debye): 1.6011
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1188.1056
Zero-point vibrational energy (Hartree): 0.145533
Internal energy at 0 K (Hartree): -439.060075
Internal energy at 298.15 K (Hartree): -439.050898
Enthalpy at 298.15 K (Hartree): -439.049954
Free energy at 298.15 K (Hartree): -439.094147
Heat capacity at 298.15 K (cal/mol K): 33.738
Atomization energy at 0 K (kcal/mol): -1734.414168203
Atomization energy at 298.15 K (kcal/mol): -1744.6532325561
Atomization enthalpy at 298.15 K (kcal/mol): -1754.729144569
Atomization free energy at 298.15 K (kcal/mol): -1612.6611069691