Molecule SMILES: CCC(C)C1CC1O
Rotational constants A, B, C (GHz): 3.44569, 1.19023, 1.04045
Dipole moment mu (Debye): 1.4038
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1246.0092
Zero-point vibrational energy (Hartree): 0.198671
Internal energy at 0 K (Hartree): -350.194828
Internal energy at 298.15 K (Hartree): -350.185109
Enthalpy at 298.15 K (Hartree): -350.184165
Free energy at 298.15 K (Hartree): -350.229255
Heat capacity at 298.15 K (cal/mol K): 35.973
Atomization energy at 0 K (kcal/mol): -2007.415723707
Atomization energy at 298.15 K (kcal/mol): -2020.8695166671
Atomization enthalpy at 298.15 K (kcal/mol): -2033.318040209
Atomization free energy at 298.15 K (kcal/mol): -1862.1492727341