Molecule SMILES: CCN(C)C(=O)OC=N
Rotational constants A, B, C (GHz): 3.57276, 0.90565, 0.77551
Dipole moment mu (Debye): 2.2691
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1503.9435
Zero-point vibrational energy (Hartree): 0.157705
Internal energy at 0 K (Hartree): -456.388059
Internal energy at 298.15 K (Hartree): -456.377592
Enthalpy at 298.15 K (Hartree): -456.376647
Free energy at 298.15 K (Hartree): -456.424904
Heat capacity at 298.15 K (cal/mol K): 35.408
Atomization energy at 0 K (kcal/mol): -1791.280288801
Atomization energy at 298.15 K (kcal/mol): -1801.597791779
Atomization enthalpy at 298.15 K (kcal/mol): -1812.266072288
Atomization free energy at 298.15 K (kcal/mol): -1664.273722219