Molecule SMILES: CC1C2OC2C2CC12C
Rotational constants A, B, C (GHz): 2.37461, 1.82424, 1.33777
Dipole moment mu (Debye): 1.8388
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1050.6502
Zero-point vibrational energy (Hartree): 0.182892
Internal energy at 0 K (Hartree): -387.076452
Internal energy at 298.15 K (Hartree): -387.068189
Enthalpy at 298.15 K (Hartree): -387.067245
Free energy at 298.15 K (Hartree): -387.108642
Heat capacity at 298.15 K (cal/mol K): 33.204
Atomization energy at 0 K (kcal/mol): -2029.6282872891
Atomization energy at 298.15 K (kcal/mol): -2043.107808118
Atomization enthalpy at 298.15 K (kcal/mol): -2054.962708146
Atomization free energy at 298.15 K (kcal/mol): -1887.20194205