Molecule SMILES: CC1CCC=C(C)C1O
Rotational constants A, B, C (GHz): 2.1684, 1.51937, 1.03058
Dipole moment mu (Debye): 1.499
Isotropic polarizability alpha (Bohr^3): 87.98
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1267.0082
Zero-point vibrational energy (Hartree): 0.206075
Internal energy at 0 K (Hartree): -388.320753
Internal energy at 298.15 K (Hartree): -388.311132
Enthalpy at 298.15 K (Hartree): -388.310188
Free energy at 298.15 K (Hartree): -388.3545
Heat capacity at 298.15 K (cal/mol K): 37.279
Atomization energy at 0 K (kcal/mol): -2182.5867435841
Atomization energy at 298.15 K (kcal/mol): -2196.9912126791
Atomization enthalpy at 298.15 K (kcal/mol): -2210.032104717
Atomization free energy at 298.15 K (kcal/mol): -2027.766468086