Molecule SMILES: CC12CC1C1CC2C1=O
Rotational constants A, B, C (GHz): 2.62282, 1.80558, 1.42273
Dipole moment mu (Debye): 2.6411
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 982.571
Zero-point vibrational energy (Hartree): 0.16058
Internal energy at 0 K (Hartree): -385.874076
Internal energy at 298.15 K (Hartree): -385.866637
Enthalpy at 298.15 K (Hartree): -385.865693
Free energy at 298.15 K (Hartree): -385.905602
Heat capacity at 298.15 K (cal/mol K): 30.401
Atomization energy at 0 K (kcal/mol): -1902.9781458191
Atomization energy at 298.15 K (kcal/mol): -1915.1976285761
Atomization enthalpy at 298.15 K (kcal/mol): -1925.866536594
Atomization free energy at 298.15 K (kcal/mol): -1773.5060963761