Molecule SMILES: CN1CC1C#CC(C)=O
Rotational constants A, B, C (GHz): 3.88508, 0.72623, 0.65422
Dipole moment mu (Debye): 2.4995
Isotropic polarizability alpha (Bohr^3): 87.83
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1728.8274
Zero-point vibrational energy (Hartree): 0.144714
Internal energy at 0 K (Hartree): -401.906843
Internal energy at 298.15 K (Hartree): -401.89682
Enthalpy at 298.15 K (Hartree): -401.895875
Free energy at 298.15 K (Hartree): -401.943456
Heat capacity at 298.15 K (cal/mol K): 34.621
Atomization energy at 0 K (kcal/mol): -1774.935561878
Atomization energy at 298.15 K (kcal/mol): -1784.6443811261
Atomization enthalpy at 298.15 K (kcal/mol): -1794.71966563
Atomization free energy at 298.15 K (kcal/mol): -1655.0330246851