Molecule SMILES: CC1C2NC2C1OC=N
Rotational constants A, B, C (GHz): 3.20167, 1.10692, 0.95959
Dipole moment mu (Debye): 4.6328
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1279.4209
Zero-point vibrational energy (Hartree): 0.158974
Internal energy at 0 K (Hartree): -419.1536
Internal energy at 298.15 K (Hartree): -419.144728
Enthalpy at 298.15 K (Hartree): -419.143784
Free energy at 298.15 K (Hartree): -419.188211
Heat capacity at 298.15 K (cal/mol K): 32.451
Atomization energy at 0 K (kcal/mol): -1780.831008933
Atomization energy at 298.15 K (kcal/mol): -1792.150016275
Atomization enthalpy at 298.15 K (kcal/mol): -1802.818924293
Atomization free energy at 298.15 K (kcal/mol): -1652.6786109171