Molecule SMILES: CC(C)C(=O)N(C)C=N
Rotational constants A, B, C (GHz): 3.08617, 0.99809, 0.87234
Dipole moment mu (Debye): 1.973
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1427.6986
Zero-point vibrational energy (Hartree): 0.181388
Internal energy at 0 K (Hartree): -420.449927
Internal energy at 298.15 K (Hartree): -420.439367
Enthalpy at 298.15 K (Hartree): -420.438423
Free energy at 298.15 K (Hartree): -420.485746
Heat capacity at 298.15 K (cal/mol K): 37.644
Atomization energy at 0 K (kcal/mol): -1966.436248462
Atomization energy at 298.15 K (kcal/mol): -1978.4731261
Atomization enthalpy at 298.15 K (kcal/mol): -1990.3280261281
Atomization free energy at 298.15 K (kcal/mol): -1825.6709195461