Molecule SMILES: CN=C1CN(CCO1)C
Rotational constants A, B, C (GHz): 3.37254, 1.11279, 0.87522
Dipole moment mu (Debye): 2.6543
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1377.3096
Zero-point vibrational energy (Hartree): 0.182918
Internal energy at 0 K (Hartree): -420.40623
Internal energy at 298.15 K (Hartree): -420.396878
Enthalpy at 298.15 K (Hartree): -420.395934
Free energy at 298.15 K (Hartree): -420.44068
Heat capacity at 298.15 K (cal/mol K): 34.24
Atomization energy at 0 K (kcal/mol): -1939.015987689
Atomization energy at 298.15 K (kcal/mol): -1951.8108961991
Atomization enthalpy at 298.15 K (kcal/mol): -1963.665796227
Atomization free energy at 298.15 K (kcal/mol): -1797.391598952