Molecule SMILES: O=C1CN2C=NCCC12
Rotational constants A, B, C (GHz): 3.50294, 1.42024, 1.08695
Dipole moment mu (Debye): 0.8219
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1076.6336
Zero-point vibrational energy (Hartree): 0.138128
Internal energy at 0 K (Hartree): -418.016696
Internal energy at 298.15 K (Hartree): -418.009424
Enthalpy at 298.15 K (Hartree): -418.00848
Free energy at 298.15 K (Hartree): -418.048632
Heat capacity at 298.15 K (cal/mol K): 28.034
Atomization energy at 0 K (kcal/mol): -1695.2651367111
Atomization energy at 298.15 K (kcal/mol): -1705.8110529651
Atomization enthalpy at 298.15 K (kcal/mol): -1715.293968973
Atomization free energy at 298.15 K (kcal/mol): -1578.805113892