Molecule SMILES: CN(C)C(=O)OC=N
Rotational constants A, B, C (GHz): 4.47321, 1.2736, 1.00387
Dipole moment mu (Debye): 2.1682
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1139.7071
Zero-point vibrational energy (Hartree): 0.129258
Internal energy at 0 K (Hartree): -417.097659
Internal energy at 298.15 K (Hartree): -417.088485
Enthalpy at 298.15 K (Hartree): -417.087541
Free energy at 298.15 K (Hartree): -417.13216
Heat capacity at 298.15 K (cal/mol K): 30.517
Atomization energy at 0 K (kcal/mol): -1513.2423460631
Atomization energy at 298.15 K (kcal/mol): -1521.704932437
Atomization enthalpy at 298.15 K (kcal/mol): -1530.595479949
Atomization free energy at 298.15 K (kcal/mol): -1407.262978562