Molecule SMILES: C(CO)C(=NO)CCO
Rotational constants A, B, C (GHz): 2.44659, 0.76933, 0.61754
Dipole moment mu (Debye): 2.2596
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1782.0518
Zero-point vibrational energy (Hartree): 0.168185
Internal energy at 0 K (Hartree): -477.368263
Internal energy at 298.15 K (Hartree): -477.357314
Enthalpy at 298.15 K (Hartree): -477.35637
Free energy at 298.15 K (Hartree): -477.405211
Heat capacity at 298.15 K (cal/mol K): 38.365
Atomization energy at 0 K (kcal/mol): -1790.7864392181
Atomization energy at 298.15 K (kcal/mol): -1801.690035602
Atomization enthalpy at 298.15 K (kcal/mol): -1812.9519396251
Atomization free energy at 298.15 K (kcal/mol): -1657.2111084241