Molecule SMILES: OCC(=O)C1C2CN1C2
Rotational constants A, B, C (GHz): 4.01503, 1.04257, 0.95722
Dipole moment mu (Debye): 2.7066
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1258.8505
Zero-point vibrational energy (Hartree): 0.146866
Internal energy at 0 K (Hartree): -438.997592
Internal energy at 298.15 K (Hartree): -438.989065
Enthalpy at 298.15 K (Hartree): -438.988121
Free energy at 298.15 K (Hartree): -439.031905
Heat capacity at 298.15 K (cal/mol K): 31.076
Atomization energy at 0 K (kcal/mol): -1695.2055233561
Atomization energy at 298.15 K (kcal/mol): -1705.852468559
Atomization enthalpy at 298.15 K (kcal/mol): -1715.928380572
Atomization free energy at 298.15 K (kcal/mol): -1573.603691791