Molecule SMILES: OC1=C2C3CC3N2N=C1
Rotational constants A, B, C (GHz): 3.34139, 1.65549, 1.25077
Dipole moment mu (Debye): 3.8369
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 966.005
Zero-point vibrational energy (Hartree): 0.114726
Internal energy at 0 K (Hartree): -416.74519
Internal energy at 298.15 K (Hartree): -416.738465
Enthalpy at 298.15 K (Hartree): -416.737521
Free energy at 298.15 K (Hartree): -416.776183
Heat capacity at 298.15 K (cal/mol K): 26.686
Atomization energy at 0 K (kcal/mol): -1525.235298071
Atomization energy at 298.15 K (kcal/mol): -1534.34735626
Atomization enthalpy at 298.15 K (kcal/mol): -1542.644280258
Atomization free energy at 298.15 K (kcal/mol): -1421.554496037