Molecule SMILES: C1CC1(CCOC=O)O
Rotational constants A, B, C (GHz): 4.84629, 0.64237, 0.61726
Dipole moment mu (Debye): 5.2746
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1790.7174
Zero-point vibrational energy (Hartree): 0.156317
Internal energy at 0 K (Hartree): -460.164114
Internal energy at 298.15 K (Hartree): -460.15409
Enthalpy at 298.15 K (Hartree): -460.153145
Free energy at 298.15 K (Hartree): -460.200645
Heat capacity at 298.15 K (cal/mol K): 35.14
Atomization energy at 0 K (kcal/mol): -1811.6278956351
Atomization energy at 298.15 K (kcal/mol): -1822.224012609
Atomization enthalpy at 298.15 K (kcal/mol): -1832.892293118
Atomization free energy at 298.15 K (kcal/mol): -1684.7844813931