Molecule SMILES: C1COC(=O)NC=C1
Rotational constants A, B, C (GHz): 3.73685, 1.99019, 1.3744
Dipole moment mu (Debye): 4.0952
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 864.3194
Zero-point vibrational energy (Hartree): 0.121641
Internal energy at 0 K (Hartree): -399.846611
Internal energy at 298.15 K (Hartree): -399.839822
Enthalpy at 298.15 K (Hartree): -399.838878
Free energy at 298.15 K (Hartree): -399.877769
Heat capacity at 298.15 K (cal/mol K): 25.586
Atomization energy at 0 K (kcal/mol): -1504.654257889
Atomization energy at 298.15 K (kcal/mol): -1513.725527993
Atomization enthalpy at 298.15 K (kcal/mol): -1522.0230795
Atomization free energy at 298.15 K (kcal/mol): -1403.570715606