Molecule SMILES: C1C23COCC12N=CN3
Rotational constants A, B, C (GHz): 3.29151, 1.78118, 1.53495
Dipole moment mu (Debye): 3.068
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 892.7595
Zero-point vibrational energy (Hartree): 0.139445
Internal energy at 0 K (Hartree): -417.993464
Internal energy at 298.15 K (Hartree): -417.986861
Enthalpy at 298.15 K (Hartree): -417.985917
Free energy at 298.15 K (Hartree): -418.024004
Heat capacity at 298.15 K (cal/mol K): 27.3
Atomization energy at 0 K (kcal/mol): -1680.6868476231
Atomization energy at 298.15 K (kcal/mol): -1691.652567398
Atomization enthalpy at 298.15 K (kcal/mol): -1701.135483406
Atomization free energy at 298.15 K (kcal/mol): -1563.35082224