Molecule SMILES: CC1CC2CC=CC12O
Rotational constants A, B, C (GHz): 2.3098, 1.56495, 1.4143
Dipole moment mu (Debye): 1.2147
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1080.2982
Zero-point vibrational energy (Hartree): 0.182575
Internal energy at 0 K (Hartree): -387.097237
Internal energy at 298.15 K (Hartree): -387.08845
Enthalpy at 298.15 K (Hartree): -387.087506
Free energy at 298.15 K (Hartree): -387.130472
Heat capacity at 298.15 K (cal/mol K): 34.152
Atomization energy at 0 K (kcal/mol): -2042.6710618541
Atomization energy at 298.15 K (kcal/mol): -2055.8217679671
Atomization enthalpy at 298.15 K (kcal/mol): -2067.676667995
Atomization free energy at 298.15 K (kcal/mol): -1900.9004635201