Molecule SMILES: CC1OC(=O)C1(C)C
Rotational constants A, B, C (GHz): 2.49885, 2.05064, 1.57032
Dipole moment mu (Debye): 4.1617
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 920.4847
Zero-point vibrational energy (Hartree): 0.152069
Internal energy at 0 K (Hartree): -384.984778
Internal energy at 298.15 K (Hartree): -384.976087
Enthalpy at 298.15 K (Hartree): -384.975142
Free energy at 298.15 K (Hartree): -385.017552
Heat capacity at 298.15 K (cal/mol K): 31.766
Atomization energy at 0 K (kcal/mol): -1739.616845322
Atomization energy at 298.15 K (kcal/mol): -1750.160879049
Atomization enthalpy at 298.15 K (kcal/mol): -1760.236791062
Atomization free energy at 298.15 K (kcal/mol): -1619.799021844