Molecule SMILES: OC1CC2CC2C1C#C
Rotational constants A, B, C (GHz): 2.69622, 1.49835, 1.22004
Dipole moment mu (Debye): 2.047
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1083.4424
Zero-point vibrational energy (Hartree): 0.159473
Internal energy at 0 K (Hartree): -385.85008
Internal energy at 298.15 K (Hartree): -385.841731
Enthalpy at 298.15 K (Hartree): -385.840787
Free energy at 298.15 K (Hartree): -385.882594
Heat capacity at 298.15 K (cal/mol K): 33.114
Atomization energy at 0 K (kcal/mol): -1887.920439855
Atomization energy at 298.15 K (kcal/mol): -1899.568889422
Atomization enthalpy at 298.15 K (kcal/mol): -1910.23779744
Atomization free energy at 298.15 K (kcal/mol): -1759.068369304