Molecule SMILES: OCC1C2CC(=O)NC12
Rotational constants A, B, C (GHz): 2.72399, 1.2507, 1.10274
Dipole moment mu (Debye): 3.2736
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1156.0806
Zero-point vibrational energy (Hartree): 0.149015
Internal energy at 0 K (Hartree): -439.107253
Internal energy at 298.15 K (Hartree): -439.098948
Enthalpy at 298.15 K (Hartree): -439.098004
Free energy at 298.15 K (Hartree): -439.140661
Heat capacity at 298.15 K (cal/mol K): 31.398
Atomization energy at 0 K (kcal/mol): -1764.0187878051
Atomization energy at 298.15 K (kcal/mol): -1774.8050400061
Atomization enthalpy at 298.15 K (kcal/mol): -1784.880952019
Atomization free energy at 298.15 K (kcal/mol): -1641.8490605951