Molecule SMILES: C1CC12CC(=CN2)C=O
Rotational constants A, B, C (GHz): 4.03057, 1.03362, 0.88877
Dipole moment mu (Debye): 5.4205
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.1743
Electronic spatial extent r2 (Bohr^2): 1304.1982
Zero-point vibrational energy (Hartree): 0.148025
Internal energy at 0 K (Hartree): -401.960133
Internal energy at 298.15 K (Hartree): -401.951935
Enthalpy at 298.15 K (Hartree): -401.950991
Free energy at 298.15 K (Hartree): -401.993224
Heat capacity at 298.15 K (cal/mol K): 31.287
Atomization energy at 0 K (kcal/mol): -1808.375516488
Atomization energy at 298.15 K (kcal/mol): -1819.2295396611
Atomization enthalpy at 298.15 K (kcal/mol): -1829.305451674
Atomization free energy at 298.15 K (kcal/mol): -1686.262892597