Molecule SMILES: CC(C)C(=NO)C(C)C
Rotational constants A, B, C (GHz): 2.06848, 1.17727, 0.97893
Dipole moment mu (Debye): 0.4357
Isotropic polarizability alpha (Bohr^3): 88.19
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1413.1686
Zero-point vibrational energy (Hartree): 0.214318
Internal energy at 0 K (Hartree): -405.523969
Internal energy at 298.15 K (Hartree): -405.512574
Enthalpy at 298.15 K (Hartree): -405.51163
Free energy at 298.15 K (Hartree): -405.559846
Heat capacity at 298.15 K (cal/mol K): 42.231
Atomization energy at 0 K (kcal/mol): -2161.15982127
Atomization energy at 298.15 K (kcal/mol): -2175.339014634
Atomization enthalpy at 298.15 K (kcal/mol): -2188.9729026771
Atomization free energy at 298.15 K (kcal/mol): -2000.682552137