Molecule SMILES: CCOc1cn[nH]c1C
Rotational constants A, B, C (GHz): 3.15504, 1.06231, 0.80678
Dipole moment mu (Debye): 1.683
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1430.5916
Zero-point vibrational energy (Hartree): 0.159409
Internal energy at 0 K (Hartree): -419.226754
Internal energy at 298.15 K (Hartree): -419.21723
Enthalpy at 298.15 K (Hartree): -419.216285
Free energy at 298.15 K (Hartree): -419.262196
Heat capacity at 298.15 K (cal/mol K): 33.61
Atomization energy at 0 K (kcal/mol): -1826.7358023191
Atomization energy at 298.15 K (kcal/mol): -1837.645673793
Atomization enthalpy at 298.15 K (kcal/mol): -1848.313954302
Atomization free energy at 298.15 K (kcal/mol): -1699.1048642821