Molecule SMILES: CCC1CC(C)OC1=O
Rotational constants A, B, C (GHz): 2.47536, 1.28017, 1.03182
Dipole moment mu (Debye): 4.1655
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1272.1802
Zero-point vibrational energy (Hartree): 0.18257
Internal energy at 0 K (Hartree): -424.290578
Internal energy at 298.15 K (Hartree): -424.281172
Enthalpy at 298.15 K (Hartree): -424.280227
Free energy at 298.15 K (Hartree): -424.325358
Heat capacity at 298.15 K (cal/mol K): 34.588
Atomization energy at 0 K (kcal/mol): -2027.3184266601
Atomization energy at 298.15 K (kcal/mol): -2040.0800771931
Atomization enthalpy at 298.15 K (kcal/mol): -2051.9343497121
Atomization free energy at 298.15 K (kcal/mol): -1886.2613060591