Molecule SMILES: COC1(C)CC=CC1
Rotational constants A, B, C (GHz): 3.66527, 1.5623, 1.48805
Dipole moment mu (Debye): 0.9897
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 972.6219
Zero-point vibrational energy (Hartree): 0.176537
Internal energy at 0 K (Hartree): -349.010128
Internal energy at 298.15 K (Hartree): -349.001798
Enthalpy at 298.15 K (Hartree): -349.000854
Free energy at 298.15 K (Hartree): -349.042547
Heat capacity at 298.15 K (cal/mol K): 31.883
Atomization energy at 0 K (kcal/mol): -1891.857431321
Atomization energy at 298.15 K (kcal/mol): -1904.405728794
Atomization enthalpy at 298.15 K (kcal/mol): -1915.668260326
Atomization free energy at 298.15 K (kcal/mol): -1758.701904048