Molecule SMILES: CC1NC1C1=NC=CO1
Rotational constants A, B, C (GHz): 3.89751, 1.13996, 1.01175
Dipole moment mu (Debye): 2.3146
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1201.158
Zero-point vibrational energy (Hartree): 0.137433
Internal energy at 0 K (Hartree): -418.013856
Internal energy at 298.15 K (Hartree): -418.005993
Enthalpy at 298.15 K (Hartree): -418.005049
Free energy at 298.15 K (Hartree): -418.047036
Heat capacity at 298.15 K (cal/mol K): 29.258
Atomization energy at 0 K (kcal/mol): -1693.483011151
Atomization energy at 298.15 K (kcal/mol): -1703.658069586
Atomization enthalpy at 298.15 K (kcal/mol): -1713.140985594
Atomization free energy at 298.15 K (kcal/mol): -1577.803609528