Molecule SMILES: CC1CC=C(C1)C1CN1
Rotational constants A, B, C (GHz): 3.6575, 0.95916, 0.82732
Dipole moment mu (Debye): 1.7393
Isotropic polarizability alpha (Bohr^3): 90.32
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1467.7262
Zero-point vibrational energy (Hartree): 0.195765
Internal energy at 0 K (Hartree): -367.206545
Internal energy at 298.15 K (Hartree): -367.197708
Enthalpy at 298.15 K (Hartree): -367.196764
Free energy at 298.15 K (Hartree): -367.24033
Heat capacity at 298.15 K (cal/mol K): 34.009
Atomization energy at 0 K (kcal/mol): -2098.9918771311
Atomization energy at 298.15 K (kcal/mol): -2112.9997605381
Atomization enthalpy at 298.15 K (kcal/mol): -2125.447656571
Atomization free energy at 298.15 K (kcal/mol): -1950.828844614