Molecule SMILES: CC(C)C1C(C)C1CO
Rotational constants A, B, C (GHz): 2.27909, 1.06088, 0.84408
Dipole moment mu (Debye): 1.763
Isotropic polarizability alpha (Bohr^3): 88.94
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1510.3951
Zero-point vibrational energy (Hartree): 0.227038
Internal energy at 0 K (Hartree): -389.481316
Internal energy at 298.15 K (Hartree): -389.470049
Enthalpy at 298.15 K (Hartree): -389.469104
Free energy at 298.15 K (Hartree): -389.517625
Heat capacity at 298.15 K (cal/mol K): 41.448
Atomization energy at 0 K (kcal/mol): -2282.9988512371
Atomization energy at 298.15 K (kcal/mol): -2298.1475460061
Atomization enthalpy at 298.15 K (kcal/mol): -2312.373802545
Atomization free energy at 298.15 K (kcal/mol): -2116.4152920251