Molecule SMILES: CC1CCC2OC12C#C
Rotational constants A, B, C (GHz): 2.49397, 1.5688, 1.15195
Dipole moment mu (Debye): 1.844
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1120.4203
Zero-point vibrational energy (Hartree): 0.158541
Internal energy at 0 K (Hartree): -385.860782
Internal energy at 298.15 K (Hartree): -385.852245
Enthalpy at 298.15 K (Hartree): -385.851301
Free energy at 298.15 K (Hartree): -385.893564
Heat capacity at 298.15 K (cal/mol K): 33.278
Atomization energy at 0 K (kcal/mol): -1894.636041173
Atomization energy at 298.15 K (kcal/mol): -1906.1665190481
Atomization enthalpy at 298.15 K (kcal/mol): -1916.835427066
Atomization free energy at 298.15 K (kcal/mol): -1765.9521430341