Molecule SMILES: C1C2CC3OC1C2C=C3
Rotational constants A, B, C (GHz): 2.80105, 2.03115, 1.91652
Dipole moment mu (Debye): 1.3884
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 853.2666
Zero-point vibrational energy (Hartree): 0.163899
Internal energy at 0 K (Hartree): -385.892035
Internal energy at 298.15 K (Hartree): -385.886023
Enthalpy at 298.15 K (Hartree): -385.885079
Free energy at 298.15 K (Hartree): -385.921851
Heat capacity at 298.15 K (cal/mol K): 26.881
Atomization energy at 0 K (kcal/mol): -1914.2475799501
Atomization energy at 298.15 K (kcal/mol): -1927.3625180501
Atomization enthalpy at 298.15 K (kcal/mol): -1938.031426068
Atomization free energy at 298.15 K (kcal/mol): -1783.702490117