Molecule SMILES: O=CN1C=NC2CCC12
Rotational constants A, B, C (GHz): 3.62365, 1.3251, 1.07362
Dipole moment mu (Debye): 3.7063
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1108.0995
Zero-point vibrational energy (Hartree): 0.138236
Internal energy at 0 K (Hartree): -418.034806
Internal energy at 298.15 K (Hartree): -418.027363
Enthalpy at 298.15 K (Hartree): -418.026419
Free energy at 298.15 K (Hartree): -418.067352
Heat capacity at 298.15 K (cal/mol K): 27.857
Atomization energy at 0 K (kcal/mol): -1706.629324701
Atomization energy at 298.15 K (kcal/mol): -1717.067936916
Atomization enthalpy at 298.15 K (kcal/mol): -1726.550852924
Atomization free energy at 298.15 K (kcal/mol): -1590.5520823721