Molecule SMILES: CCC1COC(C)C1=O
Rotational constants A, B, C (GHz): 2.76411, 1.21995, 0.95455
Dipole moment mu (Debye): 1.5455
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1312.0776
Zero-point vibrational energy (Hartree): 0.181491
Internal energy at 0 K (Hartree): -424.260071
Internal energy at 298.15 K (Hartree): -424.250479
Enthalpy at 298.15 K (Hartree): -424.249535
Free energy at 298.15 K (Hartree): -424.294879
Heat capacity at 298.15 K (cal/mol K): 35.144
Atomization energy at 0 K (kcal/mol): -2008.1750095971
Atomization energy at 298.15 K (kcal/mol): -2020.819943456
Atomization enthalpy at 298.15 K (kcal/mol): -2032.674843484
Atomization free energy at 298.15 K (kcal/mol): -1867.135459248