Molecule SMILES: CNC12CC(C1)OC2=N
Rotational constants A, B, C (GHz): 2.60172, 1.68763, 1.27649
Dipole moment mu (Debye): 3.2844
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1044.8665
Zero-point vibrational energy (Hartree): 0.161189
Internal energy at 0 K (Hartree): -419.187541
Internal energy at 298.15 K (Hartree): -419.179658
Enthalpy at 298.15 K (Hartree): -419.178714
Free energy at 298.15 K (Hartree): -419.219697
Heat capacity at 298.15 K (cal/mol K): 31.291
Atomization energy at 0 K (kcal/mol): -1802.1292919021
Atomization energy at 298.15 K (kcal/mol): -1814.0689056451
Atomization enthalpy at 298.15 K (kcal/mol): -1824.737813663
Atomization free energy at 298.15 K (kcal/mol): -1672.436359291