Molecule SMILES: CCc1ccnoc1=O
Rotational constants A, B, C (GHz): 2.95197, 1.41565, 1.03089
Dipole moment mu (Debye): 4.9275
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0819
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1139.8516
Zero-point vibrational energy (Hartree): 0.124183
Internal energy at 0 K (Hartree): -437.902177
Internal energy at 298.15 K (Hartree): -437.894129
Enthalpy at 298.15 K (Hartree): -437.893185
Free energy at 298.15 K (Hartree): -437.935155
Heat capacity at 298.15 K (cal/mol K): 29.629
Atomization energy at 0 K (kcal/mol): -1635.674372035
Atomization energy at 298.15 K (kcal/mol): -1644.8447885611
Atomization enthalpy at 298.15 K (kcal/mol): -1653.7347085641
Atomization free energy at 298.15 K (kcal/mol): -1526.6057777271