Molecule SMILES: CC1CCC2CC12O
Rotational constants A, B, C (GHz): 2.48382, 2.39617, 1.55372
Dipole moment mu (Debye): 1.1914
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 909.0943
Zero-point vibrational energy (Hartree): 0.177844
Internal energy at 0 K (Hartree): -349.010501
Internal energy at 298.15 K (Hartree): -349.002617
Enthalpy at 298.15 K (Hartree): -349.001673
Free energy at 298.15 K (Hartree): -349.042009
Heat capacity at 298.15 K (cal/mol K): 31.438
Atomization energy at 0 K (kcal/mol): -1892.091492178
Atomization energy at 298.15 K (kcal/mol): -1904.9196586651
Atomization enthalpy at 298.15 K (kcal/mol): -1916.182190197
Atomization free energy at 298.15 K (kcal/mol): -1758.3643042061