Molecule SMILES: CCC1(C)CC1OC=O
Rotational constants A, B, C (GHz): 2.59007, 0.96082, 0.84813
Dipole moment mu (Debye): 3.939
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1471.8828
Zero-point vibrational energy (Hartree): 0.17958
Internal energy at 0 K (Hartree): -424.241917
Internal energy at 298.15 K (Hartree): -424.231558
Enthalpy at 298.15 K (Hartree): -424.230614
Free energy at 298.15 K (Hartree): -424.27832
Heat capacity at 298.15 K (cal/mol K): 36.873
Atomization energy at 0 K (kcal/mol): -1996.7832112111
Atomization energy at 298.15 K (kcal/mol): -2008.9468456671
Atomization enthalpy at 298.15 K (kcal/mol): -2020.801745695
Atomization free energy at 298.15 K (kcal/mol): -1856.7445377171