Molecule SMILES: CC(=N)OCC1CN1
Rotational constants A, B, C (GHz): 5.67911, 0.97235, 0.88166
Dipole moment mu (Debye): 1.3355
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1323.7708
Zero-point vibrational energy (Hartree): 0.153521
Internal energy at 0 K (Hartree): -381.101875
Internal energy at 298.15 K (Hartree): -381.093109
Enthalpy at 298.15 K (Hartree): -381.092165
Free energy at 298.15 K (Hartree): -381.136347
Heat capacity at 298.15 K (cal/mol K): 30.738
Atomization energy at 0 K (kcal/mol): -1652.221156856
Atomization energy at 298.15 K (kcal/mol): -1662.717499899
Atomization enthalpy at 298.15 K (kcal/mol): -1672.794039421
Atomization free energy at 298.15 K (kcal/mol): -1533.108653494