Molecule SMILES: CC1=C(CCOC1)CO
Rotational constants A, B, C (GHz): 2.22709, 1.35149, 0.91857
Dipole moment mu (Debye): 1.5329
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1313.9594
Zero-point vibrational energy (Hartree): 0.182602
Internal energy at 0 K (Hartree): -424.231114
Internal energy at 298.15 K (Hartree): -424.22162
Enthalpy at 298.15 K (Hartree): -424.220676
Free energy at 298.15 K (Hartree): -424.265735
Heat capacity at 298.15 K (cal/mol K): 35.073
Atomization energy at 0 K (kcal/mol): -1990.0042314841
Atomization energy at 298.15 K (kcal/mol): -2002.710661225
Atomization enthalpy at 298.15 K (kcal/mol): -2014.5655612531
Atomization free energy at 298.15 K (kcal/mol): -1848.847336952