Molecule SMILES: CCCc1cnc([nH]1)O
Rotational constants A, B, C (GHz): 4.60736, 0.78567, 0.70352
Dipole moment mu (Debye): 2.333
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1622.3481
Zero-point vibrational energy (Hartree): 0.160305
Internal energy at 0 K (Hartree): -419.262058
Internal energy at 298.15 K (Hartree): -419.252928
Enthalpy at 298.15 K (Hartree): -419.251984
Free energy at 298.15 K (Hartree): -419.296609
Heat capacity at 298.15 K (cal/mol K): 33.619
Atomization energy at 0 K (kcal/mol): -1848.8893800551
Atomization energy at 298.15 K (kcal/mol): -1860.0464900751
Atomization enthalpy at 298.15 K (kcal/mol): -1870.715398093
Atomization free energy at 298.15 K (kcal/mol): -1720.699331499