Molecule SMILES: O=C1NCC2(CN2)C=C1
Rotational constants A, B, C (GHz): 4.10634, 1.19074, 1.02104
Dipole moment mu (Debye): 3.9193
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1150.7602
Zero-point vibrational energy (Hartree): 0.138645
Internal energy at 0 K (Hartree): -418.023983
Internal energy at 298.15 K (Hartree): -418.016446
Enthalpy at 298.15 K (Hartree): -418.015502
Free energy at 298.15 K (Hartree): -418.056041
Heat capacity at 298.15 K (cal/mol K): 29.438
Atomization energy at 0 K (kcal/mol): -1699.837794794
Atomization energy at 298.15 K (kcal/mol): -1710.217421163
Atomization enthalpy at 298.15 K (kcal/mol): -1719.700337171
Atomization free energy at 298.15 K (kcal/mol): -1583.454328073