Molecule SMILES: CCCc1[nH]nc(n1)O
Rotational constants A, B, C (GHz): 4.66942, 0.80913, 0.72096
Dipole moment mu (Debye): 3.5142
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1573.3677
Zero-point vibrational energy (Hartree): 0.149095
Internal energy at 0 K (Hartree): -435.309928
Internal energy at 298.15 K (Hartree): -435.301023
Enthalpy at 298.15 K (Hartree): -435.300079
Free energy at 298.15 K (Hartree): -435.344735
Heat capacity at 298.15 K (cal/mol K): 32.201
Atomization energy at 0 K (kcal/mol): -1730.3240645411
Atomization energy at 298.15 K (kcal/mol): -1740.733183833
Atomization enthalpy at 298.15 K (kcal/mol): -1750.809095846
Atomization free energy at 298.15 K (kcal/mol): -1608.672032256