Molecule SMILES: CCC1(CC1)COC=O
Rotational constants A, B, C (GHz): 2.52163, 0.98633, 0.80654
Dipole moment mu (Debye): 4.012
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1483.5781
Zero-point vibrational energy (Hartree): 0.180667
Internal energy at 0 K (Hartree): -424.24064
Internal energy at 298.15 K (Hartree): -424.230603
Enthalpy at 298.15 K (Hartree): -424.229659
Free energy at 298.15 K (Hartree): -424.276775
Heat capacity at 298.15 K (cal/mol K): 35.91
Atomization energy at 0 K (kcal/mol): -1995.9818822181
Atomization energy at 298.15 K (kcal/mol): -2008.347574572
Atomization enthalpy at 298.15 K (kcal/mol): -2020.2024746001
Atomization free energy at 298.15 K (kcal/mol): -1855.775036312