Molecule SMILES: CC(C)C(=N)N(C)C=O
Rotational constants A, B, C (GHz): 2.55388, 1.12179, 0.87912
Dipole moment mu (Debye): 0.8968
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1393.3294
Zero-point vibrational energy (Hartree): 0.181486
Internal energy at 0 K (Hartree): -420.443189
Internal energy at 298.15 K (Hartree): -420.432839
Enthalpy at 298.15 K (Hartree): -420.431895
Free energy at 298.15 K (Hartree): -420.478888
Heat capacity at 298.15 K (cal/mol K): 37.438
Atomization energy at 0 K (kcal/mol): -1962.20809282
Atomization energy at 298.15 K (kcal/mol): -1974.376747348
Atomization enthalpy at 298.15 K (kcal/mol): -1986.231647376
Atomization free energy at 298.15 K (kcal/mol): -1821.367462824