Molecule SMILES: OC(CC1CCC1)C#C
Rotational constants A, B, C (GHz): 4.26803, 0.78836, 0.70106
Dipole moment mu (Debye): 1.2191
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1627.6449
Zero-point vibrational energy (Hartree): 0.180877
Internal energy at 0 K (Hartree): -387.04095
Internal energy at 298.15 K (Hartree): -387.031126
Enthalpy at 298.15 K (Hartree): -387.030182
Free energy at 298.15 K (Hartree): -387.076195
Heat capacity at 298.15 K (cal/mol K): 36.54
Atomization energy at 0 K (kcal/mol): -2007.3504627711
Atomization energy at 298.15 K (kcal/mol): -2019.850442051
Atomization enthalpy at 298.15 K (kcal/mol): -2031.705342079
Atomization free energy at 298.15 K (kcal/mol): -1866.8411575271