Molecule SMILES: O=CC1CCC1CC#C
Rotational constants A, B, C (GHz): 2.6086, 1.13735, 0.84959
Dipole moment mu (Debye): 2.7347
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1352.4791
Zero-point vibrational energy (Hartree): 0.157013
Internal energy at 0 K (Hartree): -385.854009
Internal energy at 298.15 K (Hartree): -385.844631
Enthalpy at 298.15 K (Hartree): -385.843687
Free energy at 298.15 K (Hartree): -385.888874
Heat capacity at 298.15 K (cal/mol K): 34.097
Atomization energy at 0 K (kcal/mol): -1890.3859227161
Atomization energy at 298.15 K (kcal/mol): -1901.3886655221
Atomization enthalpy at 298.15 K (kcal/mol): -1912.05757354
Atomization free energy at 298.15 K (kcal/mol): -1763.0091258241