Molecule SMILES: CC1CC2(CO)CCC12
Rotational constants A, B, C (GHz): 2.82493, 1.20734, 1.00384
Dipole moment mu (Debye): 1.4051
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1297.8246
Zero-point vibrational energy (Hartree): 0.205584
Internal energy at 0 K (Hartree): -388.264419
Internal energy at 298.15 K (Hartree): -388.254942
Enthalpy at 298.15 K (Hartree): -388.253998
Free energy at 298.15 K (Hartree): -388.298762
Heat capacity at 298.15 K (cal/mol K): 36.228
Atomization energy at 0 K (kcal/mol): -2147.236651578
Atomization energy at 298.15 K (kcal/mol): -2161.7314819691
Atomization enthalpy at 298.15 K (kcal/mol): -2174.772374007
Atomization free energy at 298.15 K (kcal/mol): -1992.7903714441