Molecule SMILES: CC1CCC(C)=CC1O
Rotational constants A, B, C (GHz): 2.77668, 1.21047, 0.94896
Dipole moment mu (Debye): 2.0162
Isotropic polarizability alpha (Bohr^3): 88.57
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1343.7401
Zero-point vibrational energy (Hartree): 0.205908
Internal energy at 0 K (Hartree): -388.321305
Internal energy at 298.15 K (Hartree): -388.311616
Enthalpy at 298.15 K (Hartree): -388.310672
Free energy at 298.15 K (Hartree): -388.355223
Heat capacity at 298.15 K (cal/mol K): 37.38
Atomization energy at 0 K (kcal/mol): -2182.9331285521
Atomization energy at 298.15 K (kcal/mol): -2197.2949270351
Atomization enthalpy at 298.15 K (kcal/mol): -2210.335819073
Atomization free energy at 298.15 K (kcal/mol): -2028.2201570931