Molecule SMILES: C1COC(=O)C=C1N
Rotational constants A, B, C (GHz): 3.64608, 1.82137, 1.25623
Dipole moment mu (Debye): 6.8232
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 919.0063
Zero-point vibrational energy (Hartree): 0.120748
Internal energy at 0 K (Hartree): -399.853997
Internal energy at 298.15 K (Hartree): -399.846868
Enthalpy at 298.15 K (Hartree): -399.845923
Free energy at 298.15 K (Hartree): -399.885189
Heat capacity at 298.15 K (cal/mol K): 27.222
Atomization energy at 0 K (kcal/mol): -1509.289039363
Atomization energy at 298.15 K (kcal/mol): -1518.146956407
Atomization enthalpy at 298.15 K (kcal/mol): -1526.443880405
Atomization free energy at 298.15 K (kcal/mol): -1408.226832386