Molecule SMILES: NC1C(OC1=N)C1CC1
Rotational constants A, B, C (GHz): 3.25077, 1.06552, 0.85938
Dipole moment mu (Debye): 1.8455
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1359.7921
Zero-point vibrational energy (Hartree): 0.16008
Internal energy at 0 K (Hartree): -419.18613
Internal energy at 298.15 K (Hartree): -419.177252
Enthalpy at 298.15 K (Hartree): -419.176308
Free energy at 298.15 K (Hartree): -419.220279
Heat capacity at 298.15 K (cal/mol K): 33.001
Atomization energy at 0 K (kcal/mol): -1801.243876703
Atomization energy at 298.15 K (kcal/mol): -1812.559118991
Atomization enthalpy at 298.15 K (kcal/mol): -1823.228027009
Atomization free energy at 298.15 K (kcal/mol): -1672.801569529