Molecule SMILES: OC1CC1COCC#C
Rotational constants A, B, C (GHz): 5.29681, 0.61745, 0.58611
Dipole moment mu (Debye): 1.5002
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1868.8968
Zero-point vibrational energy (Hartree): 0.155966
Internal energy at 0 K (Hartree): -422.950501
Internal energy at 298.15 K (Hartree): -422.940421
Enthalpy at 298.15 K (Hartree): -422.939476
Free energy at 298.15 K (Hartree): -422.986824
Heat capacity at 298.15 K (cal/mol K): 35.895
Atomization energy at 0 K (kcal/mol): -1814.259668381
Atomization energy at 298.15 K (kcal/mol): -1824.82127236
Atomization enthalpy at 298.15 K (kcal/mol): -1835.489552869
Atomization free energy at 298.15 K (kcal/mol): -1687.541755939