Molecule SMILES: CC(=NO)CCCO
Rotational constants A, B, C (GHz): 5.50295, 0.74395, 0.70925
Dipole moment mu (Debye): 1.4599
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1586.8145
Zero-point vibrational energy (Hartree): 0.162524
Internal energy at 0 K (Hartree): -402.159485
Internal energy at 298.15 K (Hartree): -402.149321
Enthalpy at 298.15 K (Hartree): -402.148376
Free energy at 298.15 K (Hartree): -402.195685
Heat capacity at 298.15 K (cal/mol K): 34.921
Atomization energy at 0 K (kcal/mol): -1700.3002689271
Atomization energy at 298.15 K (kcal/mol): -1710.807907132
Atomization enthalpy at 298.15 K (kcal/mol): -1721.47681515
Atomization free energy at 298.15 K (kcal/mol): -1575.6387034781