Molecule SMILES: CCN(C=O)C(=N)OC
Rotational constants A, B, C (GHz): 2.21931, 1.3529, 0.90236
Dipole moment mu (Debye): 2.0351
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1322.4567
Zero-point vibrational energy (Hartree): 0.157641
Internal energy at 0 K (Hartree): -456.370586
Internal energy at 298.15 K (Hartree): -456.360429
Enthalpy at 298.15 K (Hartree): -456.359484
Free energy at 298.15 K (Hartree): -456.406988
Heat capacity at 298.15 K (cal/mol K): 35.303
Atomization energy at 0 K (kcal/mol): -1780.3158240441
Atomization energy at 298.15 K (kcal/mol): -1790.827854812
Atomization enthalpy at 298.15 K (kcal/mol): -1801.496135321
Atomization free energy at 298.15 K (kcal/mol): -1653.031270975