Molecule SMILES: Cc1c(non1)C(=O)C
Rotational constants A, B, C (GHz): 2.66836, 1.53032, 0.98429
Dipole moment mu (Debye): 1.3669
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0797
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1139.5196
Zero-point vibrational energy (Hartree): 0.11056
Internal energy at 0 K (Hartree): -453.937372
Internal energy at 298.15 K (Hartree): -453.928735
Enthalpy at 298.15 K (Hartree): -453.92779
Free energy at 298.15 K (Hartree): -453.971443
Heat capacity at 298.15 K (cal/mol K): 30.055
Atomization energy at 0 K (kcal/mol): -1509.155379946
Atomization energy at 298.15 K (kcal/mol): -1517.0670134181
Atomization enthalpy at 298.15 K (kcal/mol): -1525.3633099071
Atomization free energy at 298.15 K (kcal/mol): -1407.1500269421