Molecule SMILES: C1C=C(CO1)CC(=O)N
Rotational constants A, B, C (GHz): 3.93939, 0.89526, 0.87964
Dipole moment mu (Debye): 3.2115
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1366.8146
Zero-point vibrational energy (Hartree): 0.147471
Internal energy at 0 K (Hartree): -439.122474
Internal energy at 298.15 K (Hartree): -439.113322
Enthalpy at 298.15 K (Hartree): -439.112378
Free energy at 298.15 K (Hartree): -439.157714
Heat capacity at 298.15 K (cal/mol K): 32.503
Atomization energy at 0 K (kcal/mol): -1773.5701022941
Atomization energy at 298.15 K (kcal/mol): -1783.824854372
Atomization enthalpy at 298.15 K (kcal/mol): -1793.900766385
Atomization free energy at 298.15 K (kcal/mol): -1652.549971572