Molecule SMILES: COC1C(=O)NC=C1C
Rotational constants A, B, C (GHz): 2.10004, 1.73017, 0.99256
Dipole moment mu (Debye): 2.6624
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1187.8511
Zero-point vibrational energy (Hartree): 0.146554
Internal energy at 0 K (Hartree): -439.11874
Internal energy at 298.15 K (Hartree): -439.109467
Enthalpy at 298.15 K (Hartree): -439.108523
Free energy at 298.15 K (Hartree): -439.152874
Heat capacity at 298.15 K (cal/mol K): 33.427
Atomization energy at 0 K (kcal/mol): -1771.2269836881
Atomization energy at 298.15 K (kcal/mol): -1781.405807177
Atomization enthalpy at 298.15 K (kcal/mol): -1791.48171919
Atomization free energy at 298.15 K (kcal/mol): -1649.5128280121