Molecule SMILES: CC(=N)OCC1(C)CN1
Rotational constants A, B, C (GHz): 3.45293, 0.90414, 0.76686
Dipole moment mu (Debye): 1.1105
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1538.4095
Zero-point vibrational energy (Hartree): 0.181122
Internal energy at 0 K (Hartree): -420.394713
Internal energy at 298.15 K (Hartree): -420.384576
Enthalpy at 298.15 K (Hartree): -420.383632
Free energy at 298.15 K (Hartree): -420.430461
Heat capacity at 298.15 K (cal/mol K): 36.664
Atomization energy at 0 K (kcal/mol): -1931.7889665361
Atomization energy at 298.15 K (kcal/mol): -1944.091280481
Atomization enthalpy at 298.15 K (kcal/mol): -1955.946180509
Atomization free energy at 298.15 K (kcal/mol): -1790.979084481