Molecule SMILES: O=C(CC1CC1)C1CN1
Rotational constants A, B, C (GHz): 3.19772, 0.98242, 0.82339
Dipole moment mu (Debye): 2.7836
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1432.0164
Zero-point vibrational energy (Hartree): 0.171002
Internal energy at 0 K (Hartree): -403.125839
Internal energy at 298.15 K (Hartree): -403.116699
Enthalpy at 298.15 K (Hartree): -403.115754
Free energy at 298.15 K (Hartree): -403.161672
Heat capacity at 298.15 K (cal/mol K): 33.163
Atomization energy at 0 K (kcal/mol): -1912.0149029281
Atomization energy at 298.15 K (kcal/mol): -1924.0549181111
Atomization enthalpy at 298.15 K (kcal/mol): -1935.316194625
Atomization free energy at 298.15 K (kcal/mol): -1778.251946943