Molecule SMILES: CC1NC1C1=COC=N1
Rotational constants A, B, C (GHz): 3.74868, 1.07028, 1.05901
Dipole moment mu (Debye): 0.8731
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1201.6557
Zero-point vibrational energy (Hartree): 0.137646
Internal energy at 0 K (Hartree): -418.014085
Internal energy at 298.15 K (Hartree): -418.00624
Enthalpy at 298.15 K (Hartree): -418.005295
Free energy at 298.15 K (Hartree): -418.047126
Heat capacity at 298.15 K (cal/mol K): 29.174
Atomization energy at 0 K (kcal/mol): -1693.6267107121
Atomization energy at 298.15 K (kcal/mol): -1703.813064309
Atomization enthalpy at 298.15 K (kcal/mol): -1713.295352808
Atomization free energy at 298.15 K (kcal/mol): -1577.860085338