Molecule SMILES: c1c(noc1C=O)C=O
Rotational constants A, B, C (GHz): 7.46008, 0.86139, 0.77222
Dipole moment mu (Debye): 4.9971
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): -0.1052
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1332.2117
Zero-point vibrational energy (Hartree): 0.076143
Internal energy at 0 K (Hartree): -472.621412
Internal energy at 298.15 K (Hartree): -472.613818
Enthalpy at 298.15 K (Hartree): -472.612874
Free energy at 298.15 K (Hartree): -472.654337
Heat capacity at 298.15 K (cal/mol K): 25.956
Atomization energy at 0 K (kcal/mol): -1323.5011947151
Atomization energy at 298.15 K (kcal/mol): -1329.4016618421
Atomization enthalpy at 298.15 K (kcal/mol): -1335.919597825
Atomization free energy at 298.15 K (kcal/mol): -1240.885242302