Molecule SMILES: CC(=O)C(O)CC1CN1
Rotational constants A, B, C (GHz): 3.31214, 0.85727, 0.74542
Dipole moment mu (Debye): 3.5839
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1546.9207
Zero-point vibrational energy (Hartree): 0.168864
Internal energy at 0 K (Hartree): -440.27493
Internal energy at 298.15 K (Hartree): -440.264973
Enthalpy at 298.15 K (Hartree): -440.264029
Free energy at 298.15 K (Hartree): -440.310836
Heat capacity at 298.15 K (cal/mol K): 35.699
Atomization energy at 0 K (kcal/mol): -1868.8949944841
Atomization energy at 298.15 K (kcal/mol): -1880.421707305
Atomization enthalpy at 298.15 K (kcal/mol): -1891.683611328
Atomization free energy at 298.15 K (kcal/mol): -1734.921822984