Molecule SMILES: CCNC1CC1(O)C#N
Rotational constants A, B, C (GHz): 4.18373, 0.7757, 0.74532
Dipole moment mu (Debye): 4.4021
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1584.6801
Zero-point vibrational energy (Hartree): 0.157694
Internal energy at 0 K (Hartree): -419.188966
Internal energy at 298.15 K (Hartree): -419.179051
Enthalpy at 298.15 K (Hartree): -419.178107
Free energy at 298.15 K (Hartree): -419.224188
Heat capacity at 298.15 K (cal/mol K): 35.926
Atomization energy at 0 K (kcal/mol): -1803.023492227
Atomization energy at 298.15 K (kcal/mol): -1813.6880076821
Atomization enthalpy at 298.15 K (kcal/mol): -1824.3569157
Atomization free energy at 298.15 K (kcal/mol): -1675.2545022101