Molecule SMILES: CC(=N)N(C)C(=O)N
Rotational constants A, B, C (GHz): 3.27546, 1.79023, 1.17456
Dipole moment mu (Debye): 3.7446
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 999.1002
Zero-point vibrational energy (Hartree): 0.142117
Internal energy at 0 K (Hartree): -397.234716
Internal energy at 298.15 K (Hartree): -397.225907
Enthalpy at 298.15 K (Hartree): -397.224963
Free energy at 298.15 K (Hartree): -397.268451
Heat capacity at 298.15 K (cal/mol K): 31.845
Atomization energy at 0 K (kcal/mol): -1586.975908581
Atomization energy at 298.15 K (kcal/mol): -1596.556088484
Atomization enthalpy at 298.15 K (kcal/mol): -1606.039632001
Atomization free energy at 298.15 K (kcal/mol): -1473.778305053