Molecule SMILES: CC1=CNC(OC=N)=C1
Rotational constants A, B, C (GHz): 4.88157, 0.87168, 0.75537
Dipole moment mu (Debye): 2.4257
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1479.7391
Zero-point vibrational energy (Hartree): 0.136081
Internal energy at 0 K (Hartree): -418.040801
Internal energy at 298.15 K (Hartree): -418.03195
Enthalpy at 298.15 K (Hartree): -418.031006
Free energy at 298.15 K (Hartree): -418.075001
Heat capacity at 298.15 K (cal/mol K): 32.028
Atomization energy at 0 K (kcal/mol): -1710.391241156
Atomization energy at 298.15 K (kcal/mol): -1719.946320699
Atomization enthalpy at 298.15 K (kcal/mol): -1729.429236707
Atomization free energy at 298.15 K (kcal/mol): -1595.351898713