Molecule SMILES: COC=NC1COC1=N
Rotational constants A, B, C (GHz): 3.56917, 0.89765, 0.76295
Dipole moment mu (Debye): 1.0514
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1478.1752
Zero-point vibrational energy (Hartree): 0.134992
Internal energy at 0 K (Hartree): -455.127464
Internal energy at 298.15 K (Hartree): -455.118247
Enthalpy at 298.15 K (Hartree): -455.117303
Free energy at 298.15 K (Hartree): -455.162933
Heat capacity at 298.15 K (cal/mol K): 31.58
Atomization energy at 0 K (kcal/mol): -1628.09720086
Atomization energy at 298.15 K (kcal/mol): -1637.4219846001
Atomization enthalpy at 298.15 K (kcal/mol): -1646.904900608
Atomization free energy at 298.15 K (kcal/mol): -1513.598143666