Molecule SMILES: CC(C)C(=NO)CCO
Rotational constants A, B, C (GHz): 2.37745, 0.90334, 0.79776
Dipole moment mu (Debye): 1.4572
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1562.9417
Zero-point vibrational energy (Hartree): 0.191269
Internal energy at 0 K (Hartree): -441.443856
Internal energy at 298.15 K (Hartree): -441.43263
Enthalpy at 298.15 K (Hartree): -441.431685
Free energy at 298.15 K (Hartree): -441.48036
Heat capacity at 298.15 K (cal/mol K): 40.313
Atomization energy at 0 K (kcal/mol): -1974.5549599041
Atomization energy at 298.15 K (kcal/mol): -1987.0624692921
Atomization enthalpy at 298.15 K (kcal/mol): -1999.5097378161
Atomization free energy at 298.15 K (kcal/mol): -1827.5860770141