Molecule SMILES: CC1CNC2C1OC2=N
Rotational constants A, B, C (GHz): 3.50032, 1.35649, 1.17372
Dipole moment mu (Debye): 2.1283
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1099.0767
Zero-point vibrational energy (Hartree): 0.161756
Internal energy at 0 K (Hartree): -419.213603
Internal energy at 298.15 K (Hartree): -419.205715
Enthalpy at 298.15 K (Hartree): -419.204771
Free energy at 298.15 K (Hartree): -419.245996
Heat capacity at 298.15 K (cal/mol K): 30.644
Atomization energy at 0 K (kcal/mol): -1818.48343146
Atomization energy at 298.15 K (kcal/mol): -1830.4199076581
Atomization enthalpy at 298.15 K (kcal/mol): -1841.088815676
Atomization free energy at 298.15 K (kcal/mol): -1688.939218482