Molecule SMILES: CCc1[nH]cc(n1)C=O
Rotational constants A, B, C (GHz): 3.90648, 0.94894, 0.81263
Dipole moment mu (Debye): 6.8966
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1411.8616
Zero-point vibrational energy (Hartree): 0.136611
Internal energy at 0 K (Hartree): -418.069
Internal energy at 298.15 K (Hartree): -418.060359
Enthalpy at 298.15 K (Hartree): -418.059414
Free energy at 298.15 K (Hartree): -418.103877
Heat capacity at 298.15 K (cal/mol K): 30.871
Atomization energy at 0 K (kcal/mol): -1728.0863674471
Atomization energy at 298.15 K (kcal/mol): -1737.7732238801
Atomization enthalpy at 298.15 K (kcal/mol): -1747.255512379
Atomization free energy at 298.15 K (kcal/mol): -1613.471848597