Molecule SMILES: COCC1CCC1C#C
Rotational constants A, B, C (GHz): 2.36294, 1.0733, 0.8082
Dipole moment mu (Debye): 0.4595
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1474.4574
Zero-point vibrational energy (Hartree): 0.180825
Internal energy at 0 K (Hartree): -387.034157
Internal energy at 298.15 K (Hartree): -387.024262
Enthalpy at 298.15 K (Hartree): -387.023318
Free energy at 298.15 K (Hartree): -387.069457
Heat capacity at 298.15 K (cal/mol K): 36.062
Atomization energy at 0 K (kcal/mol): -2003.087794134
Atomization energy at 298.15 K (kcal/mol): -2015.5432202751
Atomization enthalpy at 298.15 K (kcal/mol): -2027.398120303
Atomization free energy at 298.15 K (kcal/mol): -1862.613001885