Molecule SMILES: CC1(OC1C#C)C1CC1
Rotational constants A, B, C (GHz): 3.07312, 1.07532, 1.0132
Dipole moment mu (Debye): 1.9022
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1278.252
Zero-point vibrational energy (Hartree): 0.156287
Internal energy at 0 K (Hartree): -385.823825
Internal energy at 298.15 K (Hartree): -385.814398
Enthalpy at 298.15 K (Hartree): -385.813454
Free energy at 298.15 K (Hartree): -385.858519
Heat capacity at 298.15 K (cal/mol K): 35.213
Atomization energy at 0 K (kcal/mol): -1871.44519106
Atomization energy at 298.15 K (kcal/mol): -1882.417185925
Atomization enthalpy at 298.15 K (kcal/mol): -1893.086093943
Atomization free energy at 298.15 K (kcal/mol): -1743.961090129