Molecule SMILES: CN=C1OC2CN3C2C13
Rotational constants A, B, C (GHz): 4.12271, 1.34979, 1.21626
Dipole moment mu (Debye): 2.4682
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1055.6966
Zero-point vibrational energy (Hartree): 0.137413
Internal energy at 0 K (Hartree): -417.965528
Internal energy at 298.15 K (Hartree): -417.958178
Enthalpy at 298.15 K (Hartree): -417.957234
Free energy at 298.15 K (Hartree): -417.997994
Heat capacity at 298.15 K (cal/mol K): 27.95
Atomization energy at 0 K (kcal/mol): -1663.156756199
Atomization energy at 298.15 K (kcal/mol): -1673.653726751
Atomization enthalpy at 298.15 K (kcal/mol): -1683.136642759
Atomization free energy at 298.15 K (kcal/mol): -1547.02931315