Molecule SMILES: O=C(CN1CC1)C1NC1
Rotational constants A, B, C (GHz): 4.0331, 0.93603, 0.86491
Dipole moment mu (Debye): 2.9437
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1389.657
Zero-point vibrational energy (Hartree): 0.158786
Internal energy at 0 K (Hartree): -419.150593
Internal energy at 298.15 K (Hartree): -419.141641
Enthalpy at 298.15 K (Hartree): -419.140696
Free energy at 298.15 K (Hartree): -419.18543
Heat capacity at 298.15 K (cal/mol K): 32.595
Atomization energy at 0 K (kcal/mol): -1778.9440893701
Atomization energy at 298.15 K (kcal/mol): -1790.2128959921
Atomization enthalpy at 298.15 K (kcal/mol): -1800.881176501
Atomization free energy at 298.15 K (kcal/mol): -1650.933508388