Molecule SMILES: CC1OCC(N)=CC1=O
Rotational constants A, B, C (GHz): 2.92523, 1.34779, 0.95573
Dipole moment mu (Debye): 5.3007
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1212.6036
Zero-point vibrational energy (Hartree): 0.147761
Internal energy at 0 K (Hartree): -439.122592
Internal energy at 298.15 K (Hartree): -439.11387
Enthalpy at 298.15 K (Hartree): -439.112926
Free energy at 298.15 K (Hartree): -439.155798
Heat capacity at 298.15 K (cal/mol K): 33.18
Atomization energy at 0 K (kcal/mol): -1773.644148356
Atomization energy at 298.15 K (kcal/mol): -1784.168729304
Atomization enthalpy at 298.15 K (kcal/mol): -1794.244641317
Atomization free energy at 298.15 K (kcal/mol): -1651.3476643281