Molecule SMILES: CC(C)C1OC(=O)C1C
Rotational constants A, B, C (GHz): 2.63924, 1.20621, 0.91184
Dipole moment mu (Debye): 4.1349
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1335.972
Zero-point vibrational energy (Hartree): 0.180906
Internal energy at 0 K (Hartree): -424.270554
Internal energy at 298.15 K (Hartree): -424.260658
Enthalpy at 298.15 K (Hartree): -424.259714
Free energy at 298.15 K (Hartree): -424.3054
Heat capacity at 298.15 K (cal/mol K): 36.18
Atomization energy at 0 K (kcal/mol): -2014.7531864441
Atomization energy at 298.15 K (kcal/mol): -2027.207357567
Atomization enthalpy at 298.15 K (kcal/mol): -2039.062257595
Atomization free energy at 298.15 K (kcal/mol): -1873.737481437