Molecule SMILES: CC1(C)CCOC1C=O
Rotational constants A, B, C (GHz): 2.23386, 1.60352, 1.26289
Dipole moment mu (Debye): 3.0386
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1110.3083
Zero-point vibrational energy (Hartree): 0.181092
Internal energy at 0 K (Hartree): -424.244358
Internal energy at 298.15 K (Hartree): -424.234921
Enthalpy at 298.15 K (Hartree): -424.233977
Free energy at 298.15 K (Hartree): -424.278379
Heat capacity at 298.15 K (cal/mol K): 35.183
Atomization energy at 0 K (kcal/mol): -1998.31496068
Atomization energy at 298.15 K (kcal/mol): -2011.0571584341
Atomization enthalpy at 298.15 K (kcal/mol): -2022.912058462
Atomization free energy at 298.15 K (kcal/mol): -1856.781560748