Molecule SMILES: CC1CCC2=C1NC=N2
Rotational constants A, B, C (GHz): 2.89609, 1.59805, 1.08449
Dipole moment mu (Debye): 3.5042
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1119.7259
Zero-point vibrational energy (Hartree): 0.163034
Internal energy at 0 K (Hartree): -382.122158
Internal energy at 298.15 K (Hartree): -382.114478
Enthalpy at 298.15 K (Hartree): -382.113534
Free energy at 298.15 K (Hartree): -382.154278
Heat capacity at 298.15 K (cal/mol K): 30.074
Atomization energy at 0 K (kcal/mol): -1897.7767237181
Atomization energy at 298.15 K (kcal/mol): -1909.8443492971
Atomization enthalpy at 298.15 K (kcal/mol): -1920.513257315
Atomization free energy at 298.15 K (kcal/mol): -1768.3172244551