Molecule SMILES: CN=C1OC2CC3C2N13
Rotational constants A, B, C (GHz): 3.99187, 1.40136, 1.27172
Dipole moment mu (Debye): 3.5641
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1032.1234
Zero-point vibrational energy (Hartree): 0.137247
Internal energy at 0 K (Hartree): -417.969995
Internal energy at 298.15 K (Hartree): -417.962725
Enthalpy at 298.15 K (Hartree): -417.961781
Free energy at 298.15 K (Hartree): -418.002135
Heat capacity at 298.15 K (cal/mol K): 27.87
Atomization energy at 0 K (kcal/mol): -1665.959838902
Atomization energy at 298.15 K (kcal/mol): -1676.507010174
Atomization enthalpy at 298.15 K (kcal/mol): -1685.989926182
Atomization free energy at 298.15 K (kcal/mol): -1549.627827919