Molecule SMILES: CC(C)(C)C(=NO)CO
Rotational constants A, B, C (GHz): 1.96154, 1.35446, 0.98248
Dipole moment mu (Debye): 2.0825
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1317.1134
Zero-point vibrational energy (Hartree): 0.190439
Internal energy at 0 K (Hartree): -441.444392
Internal energy at 298.15 K (Hartree): -441.433398
Enthalpy at 298.15 K (Hartree): -441.432454
Free energy at 298.15 K (Hartree): -441.479706
Heat capacity at 298.15 K (cal/mol K): 41.132
Atomization energy at 0 K (kcal/mol): -1974.8913047281
Atomization energy at 298.15 K (kcal/mol): -1987.5443962041
Atomization enthalpy at 298.15 K (kcal/mol): -1999.9922922371
Atomization free energy at 298.15 K (kcal/mol): -1827.1756861281