Molecule SMILES: CN1CC1C1CN1C=O
Rotational constants A, B, C (GHz): 4.44985, 0.80091, 0.74928
Dipole moment mu (Debye): 2.9097
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1532.9254
Zero-point vibrational energy (Hartree): 0.158012
Internal energy at 0 K (Hartree): -419.160926
Internal energy at 298.15 K (Hartree): -419.151714
Enthalpy at 298.15 K (Hartree): -419.15077
Free energy at 298.15 K (Hartree): -419.195766
Heat capacity at 298.15 K (cal/mol K): 33.003
Atomization energy at 0 K (kcal/mol): -1785.4281398671
Atomization energy at 298.15 K (kcal/mol): -1796.5337941491
Atomization enthalpy at 298.15 K (kcal/mol): -1807.202702167
Atomization free energy at 298.15 K (kcal/mol): -1657.419441412