Molecule SMILES: CCCn1cc(nc1)O
Rotational constants A, B, C (GHz): 4.97265, 0.78582, 0.71707
Dipole moment mu (Debye): 3.2934
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1599.8302
Zero-point vibrational energy (Hartree): 0.160296
Internal energy at 0 K (Hartree): -419.252195
Internal energy at 298.15 K (Hartree): -419.243159
Enthalpy at 298.15 K (Hartree): -419.242215
Free energy at 298.15 K (Hartree): -419.286775
Heat capacity at 298.15 K (cal/mol K): 33.152
Atomization energy at 0 K (kcal/mol): -1842.700258788
Atomization energy at 298.15 K (kcal/mol): -1853.916354654
Atomization enthalpy at 298.15 K (kcal/mol): -1864.585262672
Atomization free energy at 298.15 K (kcal/mol): -1714.528407993