Molecule SMILES: CC12C3CC(CN13)C2=O
Rotational constants A, B, C (GHz): 2.43372, 2.05608, 1.54775
Dipole moment mu (Debye): 2.2924
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 929.7402
Zero-point vibrational energy (Hartree): 0.149795
Internal energy at 0 K (Hartree): -401.967408
Internal energy at 298.15 K (Hartree): -401.960148
Enthalpy at 298.15 K (Hartree): -401.959204
Free energy at 298.15 K (Hartree): -401.998901
Heat capacity at 298.15 K (cal/mol K): 28.844
Atomization energy at 0 K (kcal/mol): -1812.940644463
Atomization energy at 298.15 K (kcal/mol): -1824.3832710781
Atomization enthalpy at 298.15 K (kcal/mol): -1834.459183091
Atomization free energy at 298.15 K (kcal/mol): -1689.8252611901