Molecule SMILES: CCc1c(nno1)C=O
Rotational constants A, B, C (GHz): 2.47527, 1.33744, 0.91694
Dipole moment mu (Debye): 5.3227
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1229.5228
Zero-point vibrational energy (Hartree): 0.110529
Internal energy at 0 K (Hartree): -453.941291
Internal energy at 298.15 K (Hartree): -453.932679
Enthalpy at 298.15 K (Hartree): -453.931734
Free energy at 298.15 K (Hartree): -453.975561
Heat capacity at 298.15 K (cal/mol K): 29.916
Atomization energy at 0 K (kcal/mol): -1511.614587717
Atomization energy at 298.15 K (kcal/mol): -1519.5419089141
Atomization enthalpy at 298.15 K (kcal/mol): -1527.8382054031
Atomization free energy at 298.15 K (kcal/mol): -1409.7341090041