Molecule SMILES: CC1C2C(O)CC12C#C
Rotational constants A, B, C (GHz): 2.95646, 1.24465, 1.0328
Dipole moment mu (Debye): 1.3067
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1205.8606
Zero-point vibrational energy (Hartree): 0.157487
Internal energy at 0 K (Hartree): -385.828908
Internal energy at 298.15 K (Hartree): -385.81974
Enthalpy at 298.15 K (Hartree): -385.818796
Free energy at 298.15 K (Hartree): -385.86228
Heat capacity at 298.15 K (cal/mol K): 35.269
Atomization energy at 0 K (kcal/mol): -1874.6348193071
Atomization energy at 298.15 K (kcal/mol): -1885.7693390031
Atomization enthalpy at 298.15 K (kcal/mol): -1896.438247021
Atomization free energy at 298.15 K (kcal/mol): -1746.321151478