Molecule SMILES: CN=C1OCC1N(C)C
Rotational constants A, B, C (GHz): 2.85262, 1.15731, 0.86624
Dipole moment mu (Debye): 1.9457
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1392.9312
Zero-point vibrational energy (Hartree): 0.181111
Internal energy at 0 K (Hartree): -420.382112
Internal energy at 298.15 K (Hartree): -420.372027
Enthalpy at 298.15 K (Hartree): -420.371083
Free energy at 298.15 K (Hartree): -420.41749
Heat capacity at 298.15 K (cal/mol K): 35.81
Atomization energy at 0 K (kcal/mol): -1923.881725627
Atomization energy at 298.15 K (kcal/mol): -1936.21667004
Atomization enthalpy at 298.15 K (kcal/mol): -1948.071570068
Atomization free energy at 298.15 K (kcal/mol): -1782.839665242