Molecule SMILES: CC1=C2C3CC3N2N=C1
Rotational constants A, B, C (GHz): 3.24955, 1.63241, 1.22559
Dipole moment mu (Debye): 2.8666
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1027.8709
Zero-point vibrational energy (Hartree): 0.137874
Internal energy at 0 K (Hartree): -380.825592
Internal energy at 298.15 K (Hartree): -380.818282
Enthalpy at 298.15 K (Hartree): -380.817338
Free energy at 298.15 K (Hartree): -380.857703
Heat capacity at 298.15 K (cal/mol K): 28.031
Atomization energy at 0 K (kcal/mol): -1712.021509538
Atomization energy at 298.15 K (kcal/mol): -1722.5442079591
Atomization enthalpy at 298.15 K (kcal/mol): -1732.027123967
Atomization free energy at 298.15 K (kcal/mol): -1595.9273244661