Molecule SMILES: CCNC(=O)C(C)C
Rotational constants A, B, C (GHz): 4.00017, 1.03072, 0.98981
Dipole moment mu (Debye): 3.3214
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1334.2409
Zero-point vibrational energy (Hartree): 0.187116
Internal energy at 0 K (Hartree): -366.312856
Internal energy at 298.15 K (Hartree): -366.30257
Enthalpy at 298.15 K (Hartree): -366.301626
Free energy at 298.15 K (Hartree): -366.349775
Heat capacity at 298.15 K (cal/mol K): 35.962
Atomization energy at 0 K (kcal/mol): -1932.875184615
Atomization energy at 298.15 K (kcal/mol): -1945.083999719
Atomization enthalpy at 298.15 K (kcal/mol): -1956.939527256
Atomization free energy at 298.15 K (kcal/mol): -1795.549860037