Molecule SMILES: CCC1(CO)CC2CC12
Rotational constants A, B, C (GHz): 2.18664, 1.46974, 1.07529
Dipole moment mu (Debye): 1.482
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1236.8172
Zero-point vibrational energy (Hartree): 0.20533
Internal energy at 0 K (Hartree): -388.25858
Internal energy at 298.15 K (Hartree): -388.248966
Enthalpy at 298.15 K (Hartree): -388.248021
Free energy at 298.15 K (Hartree): -388.293012
Heat capacity at 298.15 K (cal/mol K): 36.893
Atomization energy at 0 K (kcal/mol): -2143.572626527
Atomization energy at 298.15 K (kcal/mol): -2157.9814881851
Atomization enthalpy at 298.15 K (kcal/mol): -2171.021752714
Atomization free energy at 298.15 K (kcal/mol): -1989.182194694