Molecule SMILES: CC1=NCC(=O)N1
Rotational constants A, B, C (GHz): 6.46026, 2.15802, 1.65078
Dipole moment mu (Debye): 3.127
Isotropic polarizability alpha (Bohr^3): 55.58
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 719.4311
Zero-point vibrational energy (Hartree): 0.102655
Internal energy at 0 K (Hartree): -340.697732
Internal energy at 298.15 K (Hartree): -340.691316
Enthalpy at 298.15 K (Hartree): -340.690372
Free energy at 298.15 K (Hartree): -340.727945
Heat capacity at 298.15 K (cal/mol K): 23.305
Atomization energy at 0 K (kcal/mol): -1303.151077845
Atomization energy at 298.15 K (kcal/mol): -1310.678675809
Atomization enthalpy at 298.15 K (kcal/mol): -1317.790862815
Atomization free energy at 298.15 K (kcal/mol): -1217.235055601