Molecule SMILES: CC(=NO)CCO
Rotational constants A, B, C (GHz): 6.38612, 1.21078, 1.09517
Dipole moment mu (Debye): 0.8991
Isotropic polarizability alpha (Bohr^3): 60.51
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1051.1719
Zero-point vibrational energy (Hartree): 0.134383
Internal energy at 0 K (Hartree): -362.871515
Internal energy at 298.15 K (Hartree): -362.862829
Enthalpy at 298.15 K (Hartree): -362.861885
Free energy at 298.15 K (Hartree): -362.905081
Heat capacity at 298.15 K (cal/mol K): 29.947
Atomization energy at 0 K (kcal/mol): -1423.787173059
Atomization energy at 298.15 K (kcal/mol): -1432.555983825
Atomization enthalpy at 298.15 K (kcal/mol): -1441.447158846
Atomization free energy at 298.15 K (kcal/mol): -1319.970829081