Molecule SMILES: COC1CC11NCC1=O
Rotational constants A, B, C (GHz): 2.72284, 1.20951, 1.10043
Dipole moment mu (Debye): 1.8532
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1189.8222
Zero-point vibrational energy (Hartree): 0.145956
Internal energy at 0 K (Hartree): -439.044214
Internal energy at 298.15 K (Hartree): -439.035263
Enthalpy at 298.15 K (Hartree): -439.034319
Free energy at 298.15 K (Hartree): -439.078277
Heat capacity at 298.15 K (cal/mol K): 32.542
Atomization energy at 0 K (kcal/mol): -1724.4612479541
Atomization energy at 298.15 K (kcal/mol): -1734.8421293411
Atomization enthalpy at 298.15 K (kcal/mol): -1744.918041354
Atomization free energy at 298.15 K (kcal/mol): -1602.702539139