Molecule SMILES: CC(C)CC(=NO)CO
Rotational constants A, B, C (GHz): 2.67047, 0.92111, 0.84607
Dipole moment mu (Debye): 1.133
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1507.2885
Zero-point vibrational energy (Hartree): 0.191822
Internal energy at 0 K (Hartree): -441.448933
Internal energy at 298.15 K (Hartree): -441.438178
Enthalpy at 298.15 K (Hartree): -441.437234
Free energy at 298.15 K (Hartree): -441.484837
Heat capacity at 298.15 K (cal/mol K): 39.597
Atomization energy at 0 K (kcal/mol): -1977.7408230971
Atomization energy at 298.15 K (kcal/mol): -1990.5438892241
Atomization enthalpy at 298.15 K (kcal/mol): -2002.991785257
Atomization free energy at 298.15 K (kcal/mol): -1830.3954348071