Molecule SMILES: CC1CCC2=C1NN=C2
Rotational constants A, B, C (GHz): 2.86832, 1.59092, 1.07595
Dipole moment mu (Debye): 2.6894
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1124.5907
Zero-point vibrational energy (Hartree): 0.163316
Internal energy at 0 K (Hartree): -382.105046
Internal energy at 298.15 K (Hartree): -382.097392
Enthalpy at 298.15 K (Hartree): -382.096448
Free energy at 298.15 K (Hartree): -382.137141
Heat capacity at 298.15 K (cal/mol K): 29.914
Atomization energy at 0 K (kcal/mol): -1887.0387897101
Atomization energy at 298.15 K (kcal/mol): -1899.1227305231
Atomization enthalpy at 298.15 K (kcal/mol): -1909.791638541
Atomization free energy at 298.15 K (kcal/mol): -1757.5636027221