Molecule SMILES: CN1CC1C1CN=CO1
Rotational constants A, B, C (GHz): 3.68233, 1.15604, 1.05527
Dipole moment mu (Debye): 0.7056
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1192.7318
Zero-point vibrational energy (Hartree): 0.160503
Internal energy at 0 K (Hartree): -419.182228
Internal energy at 298.15 K (Hartree): -419.173867
Enthalpy at 298.15 K (Hartree): -419.172923
Free energy at 298.15 K (Hartree): -419.215911
Heat capacity at 298.15 K (cal/mol K): 30.821
Atomization energy at 0 K (kcal/mol): -1798.7953365851
Atomization energy at 298.15 K (kcal/mol): -1810.435001026
Atomization enthalpy at 298.15 K (kcal/mol): -1821.103909044
Atomization free energy at 298.15 K (kcal/mol): -1670.060610217