Molecule SMILES: CCc1c(non1)C=O
Rotational constants A, B, C (GHz): 2.09667, 1.54295, 0.94874
Dipole moment mu (Debye): 4.4292
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.0929
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1195.3082
Zero-point vibrational energy (Hartree): 0.111232
Internal energy at 0 K (Hartree): -453.914936
Internal energy at 298.15 K (Hartree): -453.906539
Enthalpy at 298.15 K (Hartree): -453.905595
Free energy at 298.15 K (Hartree): -453.949002
Heat capacity at 298.15 K (cal/mol K): 29.121
Atomization energy at 0 K (kcal/mol): -1495.076588022
Atomization energy at 298.15 K (kcal/mol): -1503.138823654
Atomization enthalpy at 298.15 K (kcal/mol): -1511.435747652
Atomization free energy at 298.15 K (kcal/mol): -1393.068097473