Molecule SMILES: O=CCN1CC1CC#N
Rotational constants A, B, C (GHz): 2.66879, 0.92398, 0.7426
Dipole moment mu (Debye): 4.2779
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1478.0647
Zero-point vibrational energy (Hartree): 0.133931
Internal energy at 0 K (Hartree): -417.989824
Internal energy at 298.15 K (Hartree): -417.980556
Enthalpy at 298.15 K (Hartree): -417.979612
Free energy at 298.15 K (Hartree): -418.025501
Heat capacity at 298.15 K (cal/mol K): 32.145
Atomization energy at 0 K (kcal/mol): -1678.402714863
Atomization energy at 298.15 K (kcal/mol): -1687.696123153
Atomization enthalpy at 298.15 K (kcal/mol): -1697.179039161
Atomization free energy at 298.15 K (kcal/mol): -1564.290203213