Molecule SMILES: CCC(NC=O)C(C)C
Rotational constants A, B, C (GHz): 1.73418, 1.30956, 0.8557
Dipole moment mu (Debye): 3.6116
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1475.3345
Zero-point vibrational energy (Hartree): 0.215351
Internal energy at 0 K (Hartree): -405.591061
Internal energy at 298.15 K (Hartree): -405.579628
Enthalpy at 298.15 K (Hartree): -405.578684
Free energy at 298.15 K (Hartree): -405.628879
Heat capacity at 298.15 K (cal/mol K): 40.747
Atomization energy at 0 K (kcal/mol): -2203.260655098
Atomization energy at 298.15 K (kcal/mol): -2217.4160031201
Atomization enthalpy at 298.15 K (kcal/mol): -2231.049891163
Atomization free energy at 298.15 K (kcal/mol): -2044.001380934