Molecule SMILES: CC1(O)CC(CC#C)C1
Rotational constants A, B, C (GHz): 3.7078, 0.83093, 0.82682
Dipole moment mu (Debye): 1.6759
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1496.3976
Zero-point vibrational energy (Hartree): 0.179528
Internal energy at 0 K (Hartree): -387.051543
Internal energy at 298.15 K (Hartree): -387.041523
Enthalpy at 298.15 K (Hartree): -387.040579
Free energy at 298.15 K (Hartree): -387.087195
Heat capacity at 298.15 K (cal/mol K): 37.893
Atomization energy at 0 K (kcal/mol): -2013.997665608
Atomization energy at 298.15 K (kcal/mol): -2026.374653124
Atomization enthalpy at 298.15 K (kcal/mol): -2038.229553152
Atomization free energy at 298.15 K (kcal/mol): -1873.743756527