Molecule SMILES: OC12C3C4C1C(=O)C2N34
Rotational constants A, B, C (GHz): 2.7918, 1.99042, 1.53635
Dipole moment mu (Debye): 2.3097
Isotropic polarizability alpha (Bohr^3): 63.89
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 851.037
Zero-point vibrational energy (Hartree): 0.100663
Internal energy at 0 K (Hartree): -436.594792
Internal energy at 298.15 K (Hartree): -436.588142
Enthalpy at 298.15 K (Hartree): -436.587198
Free energy at 298.15 K (Hartree): -436.62577
Heat capacity at 298.15 K (cal/mol K): 26.341
Atomization energy at 0 K (kcal/mol): -1443.1301379841
Atomization energy at 298.15 K (kcal/mol): -1451.4007066041
Atomization enthalpy at 298.15 K (kcal/mol): -1459.104634597
Atomization free energy at 298.15 K (kcal/mol): -1346.1774874481