Molecule SMILES: CC1(O)CC(C1)C#C
Rotational constants A, B, C (GHz): 4.88588, 1.18194, 1.13067
Dipole moment mu (Debye): 1.8364
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1107.5171
Zero-point vibrational energy (Hartree): 0.15141
Internal energy at 0 K (Hartree): -347.76525
Internal energy at 298.15 K (Hartree): -347.756659
Enthalpy at 298.15 K (Hartree): -347.755715
Free energy at 298.15 K (Hartree): -347.797831
Heat capacity at 298.15 K (cal/mol K): 33.027
Atomization energy at 0 K (kcal/mol): -1738.536902333
Atomization energy at 298.15 K (kcal/mol): -1749.144314469
Atomization enthalpy at 298.15 K (kcal/mol): -1759.220853991
Atomization free energy at 298.15 K (kcal/mol): -1618.85399329