Molecule SMILES: CC1NC2CC1OC2=N
Rotational constants A, B, C (GHz): 2.63273, 1.64982, 1.49421
Dipole moment mu (Debye): 3.8114
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 992.6956
Zero-point vibrational energy (Hartree): 0.162535
Internal energy at 0 K (Hartree): -419.2219
Internal energy at 298.15 K (Hartree): -419.214526
Enthalpy at 298.15 K (Hartree): -419.213582
Free energy at 298.15 K (Hartree): -419.253466
Heat capacity at 298.15 K (cal/mol K): 29.999
Atomization energy at 0 K (kcal/mol): -1823.689873633
Atomization energy at 298.15 K (kcal/mol): -1835.948889457
Atomization enthalpy at 298.15 K (kcal/mol): -1846.617797475
Atomization free energy at 298.15 K (kcal/mol): -1693.626710712