Molecule SMILES: CCC(=NO)C(C)O
Rotational constants A, B, C (GHz): 2.6326, 1.54182, 1.1674
Dipole moment mu (Debye): 1.4951
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1101.6544
Zero-point vibrational energy (Hartree): 0.162644
Internal energy at 0 K (Hartree): -402.162534
Internal energy at 298.15 K (Hartree): -402.152667
Enthalpy at 298.15 K (Hartree): -402.151723
Free energy at 298.15 K (Hartree): -402.196966
Heat capacity at 298.15 K (cal/mol K): 35.506
Atomization energy at 0 K (kcal/mol): -1702.213543868
Atomization energy at 298.15 K (kcal/mol): -1712.907552246
Atomization enthalpy at 298.15 K (kcal/mol): -1723.577087773
Atomization free energy at 298.15 K (kcal/mol): -1576.442542507