Molecule SMILES: CC12CCC1C1OC1C2
Rotational constants A, B, C (GHz): 2.62136, 1.79175, 1.41042
Dipole moment mu (Debye): 1.7176
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3415
Electronic spatial extent r2 (Bohr^2): 1013.2206
Zero-point vibrational energy (Hartree): 0.184107
Internal energy at 0 K (Hartree): -387.081218
Internal energy at 298.15 K (Hartree): -387.073563
Enthalpy at 298.15 K (Hartree): -387.072619
Free energy at 298.15 K (Hartree): -387.112821
Heat capacity at 298.15 K (cal/mol K): 31.547
Atomization energy at 0 K (kcal/mol): -2032.618995183
Atomization energy at 298.15 K (kcal/mol): -2046.4800414841
Atomization enthalpy at 298.15 K (kcal/mol): -2058.334941512
Atomization free energy at 298.15 K (kcal/mol): -1889.8243021611