Molecule SMILES: c1c(=O)c(non1)C=O
Rotational constants A, B, C (GHz): 2.82684, 1.56262, 1.00634
Dipole moment mu (Debye): 2.4505
Isotropic polarizability alpha (Bohr^3): 61.98
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.1204
HOMO-LUMO gap (Hartree): 0.1487
Electronic spatial extent r2 (Bohr^2): 1040.4299
Zero-point vibrational energy (Hartree): 0.063845
Internal energy at 0 K (Hartree): -488.616665
Internal energy at 298.15 K (Hartree): -488.609377
Enthalpy at 298.15 K (Hartree): -488.608433
Free energy at 298.15 K (Hartree): -488.649243
Heat capacity at 298.15 K (cal/mol K): 25.51
Atomization energy at 0 K (kcal/mol): -1171.918238148
Atomization energy at 298.15 K (kcal/mol): -1177.121542776
Atomization enthalpy at 298.15 K (kcal/mol): -1183.046482754
Atomization free energy at 298.15 K (kcal/mol): -1095.461914079