Molecule SMILES: CC1OC(=O)C(C)C1C
Rotational constants A, B, C (GHz): 2.3337, 1.52108, 1.07436
Dipole moment mu (Debye): 4.2901
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1199.0943
Zero-point vibrational energy (Hartree): 0.182185
Internal energy at 0 K (Hartree): -424.291884
Internal energy at 298.15 K (Hartree): -424.2826
Enthalpy at 298.15 K (Hartree): -424.281656
Free energy at 298.15 K (Hartree): -424.325514
Heat capacity at 298.15 K (cal/mol K): 35.271
Atomization energy at 0 K (kcal/mol): -2028.137953414
Atomization energy at 298.15 K (kcal/mol): -2040.976160045
Atomization enthalpy at 298.15 K (kcal/mol): -2052.831060073
Atomization free energy at 298.15 K (kcal/mol): -1886.3591974631