Molecule SMILES: COC1(C)CC1NC=O
Rotational constants A, B, C (GHz): 3.25805, 0.92551, 0.82553
Dipole moment mu (Debye): 4.4851
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1458.2487
Zero-point vibrational energy (Hartree): 0.168539
Internal energy at 0 K (Hartree): -440.287473
Internal energy at 298.15 K (Hartree): -440.277332
Enthalpy at 298.15 K (Hartree): -440.276388
Free energy at 298.15 K (Hartree): -440.323208
Heat capacity at 298.15 K (cal/mol K): 36.327
Atomization energy at 0 K (kcal/mol): -1876.7658398711
Atomization energy at 298.15 K (kcal/mol): -1888.1770910361
Atomization enthalpy at 298.15 K (kcal/mol): -1899.438995059
Atomization free energy at 298.15 K (kcal/mol): -1742.6853643321