Molecule SMILES: O=CC1(OCC=C1)C#C
Rotational constants A, B, C (GHz): 2.18332, 1.63527, 1.23015
Dipole moment mu (Debye): 2.3131
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1052.4948
Zero-point vibrational energy (Hartree): 0.109535
Internal energy at 0 K (Hartree): -420.589062
Internal energy at 298.15 K (Hartree): -420.580439
Enthalpy at 298.15 K (Hartree): -420.579495
Free energy at 298.15 K (Hartree): -420.623098
Heat capacity at 298.15 K (cal/mol K): 30.905
Atomization energy at 0 K (kcal/mol): -1588.1386827581
Atomization energy at 298.15 K (kcal/mol): -1596.060356374
Atomization enthalpy at 298.15 K (kcal/mol): -1604.357280372
Atomization free energy at 298.15 K (kcal/mol): -1486.7275807771