Molecule SMILES: CCC1C(C)C1(C)C=O
Rotational constants A, B, C (GHz): 2.09009, 1.11825, 1.01646
Dipole moment mu (Debye): 2.8585
Isotropic polarizability alpha (Bohr^3): 87.92
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1389.6258
Zero-point vibrational energy (Hartree): 0.202536
Internal energy at 0 K (Hartree): -388.305565
Internal energy at 298.15 K (Hartree): -388.294455
Enthalpy at 298.15 K (Hartree): -388.293511
Free energy at 298.15 K (Hartree): -388.342076
Heat capacity at 298.15 K (cal/mol K): 39.53
Atomization energy at 0 K (kcal/mol): -2173.0561368921
Atomization energy at 298.15 K (kcal/mol): -2186.5262450861
Atomization enthalpy at 298.15 K (kcal/mol): -2199.567137124
Atomization free energy at 298.15 K (kcal/mol): -2019.9702962701