Molecule SMILES: CCC12CC1COC2
Rotational constants A, B, C (GHz): 4.09574, 1.54353, 1.34351
Dipole moment mu (Debye): 1.6265
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1000.7953
Zero-point vibrational energy (Hartree): 0.178216
Internal energy at 0 K (Hartree): -349.004036
Internal energy at 298.15 K (Hartree): -348.996226
Enthalpy at 298.15 K (Hartree): -348.995282
Free energy at 298.15 K (Hartree): -349.036041
Heat capacity at 298.15 K (cal/mol K): 30.053
Atomization energy at 0 K (kcal/mol): -1888.034646493
Atomization energy at 298.15 K (kcal/mol): -1900.909248646
Atomization enthalpy at 298.15 K (kcal/mol): -1912.171780178
Atomization free energy at 298.15 K (kcal/mol): -1754.6193304941