Molecule SMILES: COC1CC2NC12C=O
Rotational constants A, B, C (GHz): 3.20197, 1.14183, 0.96486
Dipole moment mu (Debye): 3.5795
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1253.8847
Zero-point vibrational energy (Hartree): 0.146286
Internal energy at 0 K (Hartree): -439.036463
Internal energy at 298.15 K (Hartree): -439.027695
Enthalpy at 298.15 K (Hartree): -439.026751
Free energy at 298.15 K (Hartree): -439.070199
Heat capacity at 298.15 K (cal/mol K): 31.837
Atomization energy at 0 K (kcal/mol): -1719.5974256951
Atomization energy at 298.15 K (kcal/mol): -1730.0931412291
Atomization enthalpy at 298.15 K (kcal/mol): -1740.169053242
Atomization free energy at 298.15 K (kcal/mol): -1597.6335214371