Molecule SMILES: CCC(C)C1OCC1=O
Rotational constants A, B, C (GHz): 2.84201, 1.04619, 0.82407
Dipole moment mu (Debye): 1.0585
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1443.905
Zero-point vibrational energy (Hartree): 0.180018
Internal energy at 0 K (Hartree): -424.231808
Internal energy at 298.15 K (Hartree): -424.221835
Enthalpy at 298.15 K (Hartree): -424.22089
Free energy at 298.15 K (Hartree): -424.267195
Heat capacity at 298.15 K (cal/mol K): 35.992
Atomization energy at 0 K (kcal/mol): -1990.4397227301
Atomization energy at 298.15 K (kcal/mol): -2002.8455756601
Atomization enthalpy at 298.15 K (kcal/mol): -2014.699848179
Atomization free energy at 298.15 K (kcal/mol): -1849.7635000921