Molecule SMILES: CCNC(=O)C(C)CC
Rotational constants A, B, C (GHz): 3.35827, 0.73202, 0.70397
Dipole moment mu (Debye): 3.2603
Isotropic polarizability alpha (Bohr^3): 87.94
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1807.0726
Zero-point vibrational energy (Hartree): 0.21553
Internal energy at 0 K (Hartree): -405.59996
Internal energy at 298.15 K (Hartree): -405.588294
Enthalpy at 298.15 K (Hartree): -405.58735
Free energy at 298.15 K (Hartree): -405.639118
Heat capacity at 298.15 K (cal/mol K): 40.88
Atomization energy at 0 K (kcal/mol): -2208.844857689
Atomization energy at 298.15 K (kcal/mol): -2222.8539961141
Atomization enthalpy at 298.15 K (kcal/mol): -2236.487884157
Atomization free energy at 298.15 K (kcal/mol): -2050.426445585