Molecule SMILES: CC1(C)CC=CCC1O
Rotational constants A, B, C (GHz): 2.14236, 1.60476, 1.37245
Dipole moment mu (Debye): 1.4688
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1117.0943
Zero-point vibrational energy (Hartree): 0.206035
Internal energy at 0 K (Hartree): -388.315029
Internal energy at 298.15 K (Hartree): -388.305791
Enthalpy at 298.15 K (Hartree): -388.304847
Free energy at 298.15 K (Hartree): -388.347902
Heat capacity at 298.15 K (cal/mol K): 37.246
Atomization energy at 0 K (kcal/mol): -2178.994882068
Atomization energy at 298.15 K (kcal/mol): -2193.6396871101
Atomization enthalpy at 298.15 K (kcal/mol): -2206.680579148
Atomization free energy at 298.15 K (kcal/mol): -2023.626163704