Molecule SMILES: CCC1CN=C(CO)O1
Rotational constants A, B, C (GHz): 3.64553, 0.93297, 0.79417
Dipole moment mu (Debye): 3.3924
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1480.2005
Zero-point vibrational energy (Hartree): 0.170729
Internal energy at 0 K (Hartree): -440.310424
Internal energy at 298.15 K (Hartree): -440.300884
Enthalpy at 298.15 K (Hartree): -440.29994
Free energy at 298.15 K (Hartree): -440.345693
Heat capacity at 298.15 K (cal/mol K): 34.105
Atomization energy at 0 K (kcal/mol): -1891.1677989301
Atomization energy at 298.15 K (kcal/mol): -1902.9561830041
Atomization enthalpy at 298.15 K (kcal/mol): -1914.218087027
Atomization free energy at 298.15 K (kcal/mol): -1756.794904197