Molecule SMILES: OCC12NC1C(O)C2=O
Rotational constants A, B, C (GHz): 2.97511, 1.29465, 0.999
Dipole moment mu (Debye): 4.665
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1154.2953
Zero-point vibrational energy (Hartree): 0.123226
Internal energy at 0 K (Hartree): -474.975299
Internal energy at 298.15 K (Hartree): -474.966613
Enthalpy at 298.15 K (Hartree): -474.965669
Free energy at 298.15 K (Hartree): -475.008928
Heat capacity at 298.15 K (cal/mol K): 31.626
Atomization energy at 0 K (kcal/mol): -1544.8832323701
Atomization energy at 298.15 K (kcal/mol): -1553.6526706451
Atomization enthalpy at 298.15 K (kcal/mol): -1562.542590648
Atomization free energy at 298.15 K (kcal/mol): -1435.967122749