Molecule SMILES: CC1CC1N1C=NN=C1
Rotational constants A, B, C (GHz): 3.63544, 1.20089, 1.04972
Dipole moment mu (Debye): 6.1409
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1172.6318
Zero-point vibrational energy (Hartree): 0.149416
Internal energy at 0 K (Hartree): -398.129384
Internal energy at 298.15 K (Hartree): -398.121381
Enthalpy at 298.15 K (Hartree): -398.120437
Free energy at 298.15 K (Hartree): -398.162645
Heat capacity at 298.15 K (cal/mol K): 29.785
Atomization energy at 0 K (kcal/mol): -1753.7069324081
Atomization energy at 298.15 K (kcal/mol): -1764.682692327
Atomization enthalpy at 298.15 K (kcal/mol): -1774.75860434
Atomization free energy at 298.15 K (kcal/mol): -1631.340794881