Molecule SMILES: OC1(CC#C)C2CCC12
Rotational constants A, B, C (GHz): 3.94293, 1.04253, 1.02977
Dipole moment mu (Debye): 1.0888
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1245.7466
Zero-point vibrational energy (Hartree): 0.157853
Internal energy at 0 K (Hartree): -385.824117
Internal energy at 298.15 K (Hartree): -385.815335
Enthalpy at 298.15 K (Hartree): -385.81439
Free energy at 298.15 K (Hartree): -385.857421
Heat capacity at 298.15 K (cal/mol K): 34.136
Atomization energy at 0 K (kcal/mol): -1871.6284236881
Atomization energy at 298.15 K (kcal/mol): -1883.005161858
Atomization enthalpy at 298.15 K (kcal/mol): -1893.673442367
Atomization free energy at 298.15 K (kcal/mol): -1743.272085247