Molecule SMILES: OC1CC=CC2CN2C1
Rotational constants A, B, C (GHz): 2.76058, 1.49946, 1.13284
Dipole moment mu (Debye): 2.0981
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1114.629
Zero-point vibrational energy (Hartree): 0.172766
Internal energy at 0 K (Hartree): -403.117302
Internal energy at 298.15 K (Hartree): -403.109325
Enthalpy at 298.15 K (Hartree): -403.108381
Free energy at 298.15 K (Hartree): -403.149414
Heat capacity at 298.15 K (cal/mol K): 32.132
Atomization energy at 0 K (kcal/mol): -1906.6578585951
Atomization energy at 298.15 K (kcal/mol): -1919.4276667451
Atomization enthalpy at 298.15 K (kcal/mol): -1930.689570768
Atomization free energy at 298.15 K (kcal/mol): -1770.5599416211