Molecule SMILES: CC(C)(C1CC1)O
Rotational constants A, B, C (GHz): 3.86324, 1.99915, 1.91105
Dipole moment mu (Debye): 1.4185
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 805.2837
Zero-point vibrational energy (Hartree): 0.169757
Internal energy at 0 K (Hartree): -310.911529
Internal energy at 298.15 K (Hartree): -310.903206
Enthalpy at 298.15 K (Hartree): -310.902262
Free energy at 298.15 K (Hartree): -310.943554
Heat capacity at 298.15 K (cal/mol K): 31.651
Atomization energy at 0 K (kcal/mol): -1733.833722378
Atomization energy at 298.15 K (kcal/mol): -1745.497232161
Atomization enthalpy at 298.15 K (kcal/mol): -1756.167395197
Atomization free energy at 298.15 K (kcal/mol): -1609.558074964