Molecule SMILES: CC1CCC=C1C1CN1
Rotational constants A, B, C (GHz): 2.8256, 1.16609, 0.95997
Dipole moment mu (Debye): 1.6906
Isotropic polarizability alpha (Bohr^3): 88.67
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1330.0103
Zero-point vibrational energy (Hartree): 0.195823
Internal energy at 0 K (Hartree): -367.203825
Internal energy at 298.15 K (Hartree): -367.194852
Enthalpy at 298.15 K (Hartree): -367.193908
Free energy at 298.15 K (Hartree): -367.238121
Heat capacity at 298.15 K (cal/mol K): 34.008
Atomization energy at 0 K (kcal/mol): -2097.2850526511
Atomization energy at 298.15 K (kcal/mol): -2111.2075948341
Atomization enthalpy at 298.15 K (kcal/mol): -2123.655490867
Atomization free energy at 298.15 K (kcal/mol): -1949.4426772331