Molecule SMILES: CC(C)n1c(cnn1)O
Rotational constants A, B, C (GHz): 2.55522, 1.39879, 1.12687
Dipole moment mu (Debye): 4.3854
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1151.339
Zero-point vibrational energy (Hartree): 0.147417
Internal energy at 0 K (Hartree): -435.270385
Internal energy at 298.15 K (Hartree): -435.261338
Enthalpy at 298.15 K (Hartree): -435.260394
Free energy at 298.15 K (Hartree): -435.304691
Heat capacity at 298.15 K (cal/mol K): 33.01
Atomization energy at 0 K (kcal/mol): -1705.510476154
Atomization energy at 298.15 K (kcal/mol): -1715.830489168
Atomization enthalpy at 298.15 K (kcal/mol): -1725.906401181
Atomization free energy at 298.15 K (kcal/mol): -1583.54406186