Molecule SMILES: CC(C)C(=NO)CO
Rotational constants A, B, C (GHz): 2.26149, 1.67595, 1.14443
Dipole moment mu (Debye): 2.1248
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1109.8886
Zero-point vibrational energy (Hartree): 0.162711
Internal energy at 0 K (Hartree): -402.159952
Internal energy at 298.15 K (Hartree): -402.150163
Enthalpy at 298.15 K (Hartree): -402.149219
Free energy at 298.15 K (Hartree): -402.194344
Heat capacity at 298.15 K (cal/mol K): 35.258
Atomization energy at 0 K (kcal/mol): -1700.5933156301
Atomization energy at 298.15 K (kcal/mol): -1711.3362697101
Atomization enthalpy at 298.15 K (kcal/mol): -1722.005805237
Atomization free energy at 298.15 K (kcal/mol): -1574.7972139091