Molecule SMILES: OC12C3C4C1C(N34)C2=O
Rotational constants A, B, C (GHz): 2.96334, 2.06787, 1.53003
Dipole moment mu (Debye): 2.2516
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 836.0567
Zero-point vibrational energy (Hartree): 0.101163
Internal energy at 0 K (Hartree): -436.595608
Internal energy at 298.15 K (Hartree): -436.589109
Enthalpy at 298.15 K (Hartree): -436.588165
Free energy at 298.15 K (Hartree): -436.626334
Heat capacity at 298.15 K (cal/mol K): 25.973
Atomization energy at 0 K (kcal/mol): -1443.6421853281
Atomization energy at 298.15 K (kcal/mol): -1452.007507807
Atomization enthalpy at 298.15 K (kcal/mol): -1459.7114358
Atomization free energy at 298.15 K (kcal/mol): -1346.531402524