Molecule SMILES: CN=C1OC=CN=C1
Rotational constants A, B, C (GHz): 5.21604, 1.67314, 1.27683
Dipole moment mu (Debye): 2.3612
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.1607
Electronic spatial extent r2 (Bohr^2): 909.6631
Zero-point vibrational energy (Hartree): 0.107868
Internal energy at 0 K (Hartree): -378.734197
Internal energy at 298.15 K (Hartree): -378.727107
Enthalpy at 298.15 K (Hartree): -378.726163
Free energy at 298.15 K (Hartree): -378.766048
Heat capacity at 298.15 K (cal/mol K): 25.306
Atomization energy at 0 K (kcal/mol): -1422.185142582
Atomization energy at 298.15 K (kcal/mol): -1430.178979733
Atomization enthalpy at 298.15 K (kcal/mol): -1437.883535235
Atomization free energy at 298.15 K (kcal/mol): -1328.169861675