Molecule SMILES: CCC1OC11CNC1=N
Rotational constants A, B, C (GHz): 3.65464, 0.99253, 0.87789
Dipole moment mu (Debye): 3.8719
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1383.3046
Zero-point vibrational energy (Hartree): 0.158515
Internal energy at 0 K (Hartree): -419.180339
Internal energy at 298.15 K (Hartree): -419.171232
Enthalpy at 298.15 K (Hartree): -419.170288
Free energy at 298.15 K (Hartree): -419.214449
Heat capacity at 298.15 K (cal/mol K): 33.618
Atomization energy at 0 K (kcal/mol): -1797.6099720841
Atomization energy at 298.15 K (kcal/mol): -1808.781514811
Atomization enthalpy at 298.15 K (kcal/mol): -1819.450422829
Atomization free energy at 298.15 K (kcal/mol): -1669.143192059