Molecule SMILES: C1CC=C(C1)CN2CC2
Rotational constants A, B, C (GHz): 4.43929, 0.88145, 0.77917
Dipole moment mu (Debye): 1.0288
Isotropic polarizability alpha (Bohr^3): 89.89
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1527.8167
Zero-point vibrational energy (Hartree): 0.19554
Internal energy at 0 K (Hartree): -367.194272
Internal energy at 298.15 K (Hartree): -367.185463
Enthalpy at 298.15 K (Hartree): -367.184519
Free energy at 298.15 K (Hartree): -367.228612
Heat capacity at 298.15 K (cal/mol K): 33.171
Atomization energy at 0 K (kcal/mol): -2091.290459174
Atomization energy at 298.15 K (kcal/mol): -2105.3159128331
Atomization enthalpy at 298.15 K (kcal/mol): -2117.763808866
Atomization free energy at 298.15 K (kcal/mol): -1943.475694152