Molecule SMILES: CN=C1NN=CC(C)=C1
Rotational constants A, B, C (GHz): 3.73141, 1.14166, 0.88383
Dipole moment mu (Debye): 1.8666
Isotropic polarizability alpha (Bohr^3): 87.75
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.157
Electronic spatial extent r2 (Bohr^2): 1319.1383
Zero-point vibrational energy (Hartree): 0.148536
Internal energy at 0 K (Hartree): -398.146524
Internal energy at 298.15 K (Hartree): -398.137856
Enthalpy at 298.15 K (Hartree): -398.136911
Free energy at 298.15 K (Hartree): -398.179764
Heat capacity at 298.15 K (cal/mol K): 32.168
Atomization energy at 0 K (kcal/mol): -1764.462436668
Atomization energy at 298.15 K (kcal/mol): -1775.020903102
Atomization enthalpy at 298.15 K (kcal/mol): -1785.096187606
Atomization free energy at 298.15 K (kcal/mol): -1642.083121452