Molecule SMILES: CN=C(c1cocn1)N
Rotational constants A, B, C (GHz): 4.53846, 1.04385, 0.85386
Dipole moment mu (Debye): 1.4836
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1302.3991
Zero-point vibrational energy (Hartree): 0.125392
Internal energy at 0 K (Hartree): -434.104375
Internal energy at 298.15 K (Hartree): -434.096022
Enthalpy at 298.15 K (Hartree): -434.095078
Free energy at 298.15 K (Hartree): -434.137619
Heat capacity at 298.15 K (cal/mol K): 30.516
Atomization energy at 0 K (kcal/mol): -1601.680326978
Atomization energy at 298.15 K (kcal/mol): -1610.65872575
Atomization enthalpy at 298.15 K (kcal/mol): -1619.548645753
Atomization free energy at 298.15 K (kcal/mol): -1492.418459898