Molecule SMILES: CCC1(COC1)C(=O)C
Rotational constants A, B, C (GHz): 1.87207, 1.48431, 1.19174
Dipole moment mu (Debye): 2.3349
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1200.3877
Zero-point vibrational energy (Hartree): 0.180046
Internal energy at 0 K (Hartree): -424.225305
Internal energy at 298.15 K (Hartree): -424.215187
Enthalpy at 298.15 K (Hartree): -424.214243
Free energy at 298.15 K (Hartree): -424.261215
Heat capacity at 298.15 K (cal/mol K): 36.063
Atomization energy at 0 K (kcal/mol): -1986.3590317031
Atomization energy at 298.15 K (kcal/mol): -1998.6738958281
Atomization enthalpy at 298.15 K (kcal/mol): -2010.5287958561
Atomization free energy at 298.15 K (kcal/mol): -1846.010996272