Molecule SMILES: CCC1(C)CC(C)(O)C1
Rotational constants A, B, C (GHz): 2.65182, 1.12796, 0.9594
Dipole moment mu (Debye): 1.3074
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1399.8286
Zero-point vibrational energy (Hartree): 0.226228
Internal energy at 0 K (Hartree): -389.497368
Internal energy at 298.15 K (Hartree): -389.486663
Enthalpy at 298.15 K (Hartree): -389.485719
Free energy at 298.15 K (Hartree): -389.532229
Heat capacity at 298.15 K (cal/mol K): 41.523
Atomization energy at 0 K (kcal/mol): -2293.0716257051
Atomization energy at 298.15 K (kcal/mol): -2308.5729805321
Atomization enthalpy at 298.15 K (kcal/mol): -2322.79986458
Atomization free energy at 298.15 K (kcal/mol): -2125.579433461