Molecule SMILES: C1C2CC3OC2C1C=C3
Rotational constants A, B, C (GHz): 2.49227, 2.27415, 1.81653
Dipole moment mu (Debye): 1.3435
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 863.146
Zero-point vibrational energy (Hartree): 0.163976
Internal energy at 0 K (Hartree): -385.897312
Internal energy at 298.15 K (Hartree): -385.891198
Enthalpy at 298.15 K (Hartree): -385.890253
Free energy at 298.15 K (Hartree): -385.927331
Heat capacity at 298.15 K (cal/mol K): 26.848
Atomization energy at 0 K (kcal/mol): -1917.558944943
Atomization energy at 298.15 K (kcal/mol): -1930.609877125
Atomization enthalpy at 298.15 K (kcal/mol): -1941.278157634
Atomization free energy at 298.15 K (kcal/mol): -1787.141239437