Molecule SMILES: CC1CCC(=C1)C1CN1
Rotational constants A, B, C (GHz): 4.21425, 0.90255, 0.81984
Dipole moment mu (Debye): 1.7451
Isotropic polarizability alpha (Bohr^3): 91.18
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1491.3157
Zero-point vibrational energy (Hartree): 0.195882
Internal energy at 0 K (Hartree): -367.20654
Internal energy at 298.15 K (Hartree): -367.197682
Enthalpy at 298.15 K (Hartree): -367.196738
Free energy at 298.15 K (Hartree): -367.240329
Heat capacity at 298.15 K (cal/mol K): 34.003
Atomization energy at 0 K (kcal/mol): -2098.9887395861
Atomization energy at 298.15 K (kcal/mol): -2112.9834453041
Atomization enthalpy at 298.15 K (kcal/mol): -2125.431341337
Atomization free energy at 298.15 K (kcal/mol): -1950.828217105