Molecule SMILES: CC(=O)OC1CC1(C)C
Rotational constants A, B, C (GHz): 2.99843, 1.00157, 0.96315
Dipole moment mu (Debye): 1.6943
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1384.6423
Zero-point vibrational energy (Hartree): 0.178901
Internal energy at 0 K (Hartree): -424.260908
Internal energy at 298.15 K (Hartree): -424.250348
Enthalpy at 298.15 K (Hartree): -424.249404
Free energy at 298.15 K (Hartree): -424.297598
Heat capacity at 298.15 K (cal/mol K): 37.637
Atomization energy at 0 K (kcal/mol): -2008.70023463
Atomization energy at 298.15 K (kcal/mol): -2020.737739777
Atomization enthalpy at 298.15 K (kcal/mol): -2032.592639805
Atomization free energy at 298.15 K (kcal/mol): -1868.841656219