Molecule SMILES: CC(C#C)C1CC1C=O
Rotational constants A, B, C (GHz): 2.19348, 1.21613, 0.8607
Dipole moment mu (Debye): 3.4444
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1362.2347
Zero-point vibrational energy (Hartree): 0.156257
Internal energy at 0 K (Hartree): -385.855879
Internal energy at 298.15 K (Hartree): -385.846101
Enthalpy at 298.15 K (Hartree): -385.845157
Free energy at 298.15 K (Hartree): -385.891051
Heat capacity at 298.15 K (cal/mol K): 35.674
Atomization energy at 0 K (kcal/mol): -1891.5593645461
Atomization energy at 298.15 K (kcal/mol): -1902.3111037521
Atomization enthalpy at 298.15 K (kcal/mol): -1912.98001177
Atomization free energy at 298.15 K (kcal/mol): -1764.3752129171