Molecule SMILES: CC1NCC2=C1OC=N2
Rotational constants A, B, C (GHz): 3.00299, 1.64269, 1.12734
Dipole moment mu (Debye): 1.8563
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1059.1677
Zero-point vibrational energy (Hartree): 0.138812
Internal energy at 0 K (Hartree): -418.02418
Internal energy at 298.15 K (Hartree): -418.01671
Enthalpy at 298.15 K (Hartree): -418.015766
Free energy at 298.15 K (Hartree): -418.056371
Heat capacity at 298.15 K (cal/mol K): 28.386
Atomization energy at 0 K (kcal/mol): -1699.961414067
Atomization energy at 298.15 K (kcal/mol): -1710.383083539
Atomization enthalpy at 298.15 K (kcal/mol): -1719.865999547
Atomization free energy at 298.15 K (kcal/mol): -1583.661406043