Molecule SMILES: O=C1NC2CC=CC2N1
Rotational constants A, B, C (GHz): 3.58368, 1.4186, 1.20578
Dipole moment mu (Debye): 4.2098
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1033.8753
Zero-point vibrational energy (Hartree): 0.139892
Internal energy at 0 K (Hartree): -418.072447
Internal energy at 298.15 K (Hartree): -418.06534
Enthalpy at 298.15 K (Hartree): -418.064396
Free energy at 298.15 K (Hartree): -418.104034
Heat capacity at 298.15 K (cal/mol K): 28.218
Atomization energy at 0 K (kcal/mol): -1730.2493909701
Atomization energy at 298.15 K (kcal/mol): -1740.898846209
Atomization enthalpy at 298.15 K (kcal/mol): -1750.381762217
Atomization free energy at 298.15 K (kcal/mol): -1613.57036751