Molecule SMILES: CC1OC2CCC12C#C
Rotational constants A, B, C (GHz): 2.21867, 1.58623, 1.24864
Dipole moment mu (Debye): 1.1731
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1105.7434
Zero-point vibrational energy (Hartree): 0.157779
Internal energy at 0 K (Hartree): -385.83033
Internal energy at 298.15 K (Hartree): -385.821614
Enthalpy at 298.15 K (Hartree): -385.820669
Free energy at 298.15 K (Hartree): -385.863699
Heat capacity at 298.15 K (cal/mol K): 33.462
Atomization energy at 0 K (kcal/mol): -1875.5271371051
Atomization energy at 298.15 K (kcal/mol): -1886.945290869
Atomization enthalpy at 298.15 K (kcal/mol): -1897.613571378
Atomization free energy at 298.15 K (kcal/mol): -1747.211586749