Molecule SMILES: CC1(CCC1C#N)C=O
Rotational constants A, B, C (GHz): 2.53765, 1.22945, 1.10394
Dipole moment mu (Debye): 2.2409
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1175.9081
Zero-point vibrational energy (Hartree): 0.146118
Internal energy at 0 K (Hartree): -401.968127
Internal energy at 298.15 K (Hartree): -401.958902
Enthalpy at 298.15 K (Hartree): -401.957958
Free energy at 298.15 K (Hartree): -402.00265
Heat capacity at 298.15 K (cal/mol K): 33.156
Atomization energy at 0 K (kcal/mol): -1813.391823434
Atomization energy at 298.15 K (kcal/mol): -1823.6013948641
Atomization enthalpy at 298.15 K (kcal/mol): -1833.677306877
Atomization free energy at 298.15 K (kcal/mol): -1692.1777924311