Molecule SMILES: COC1CNC=CC1=O
Rotational constants A, B, C (GHz): 2.38386, 1.59309, 1.1625
Dipole moment mu (Debye): 4.533
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1101.164
Zero-point vibrational energy (Hartree): 0.148498
Internal energy at 0 K (Hartree): -439.105798
Internal energy at 298.15 K (Hartree): -439.097087
Enthalpy at 298.15 K (Hartree): -439.096143
Free energy at 298.15 K (Hartree): -439.13931
Heat capacity at 298.15 K (cal/mol K): 31.944
Atomization energy at 0 K (kcal/mol): -1763.10576221
Atomization energy at 298.15 K (kcal/mol): -1773.6372457571
Atomization enthalpy at 298.15 K (kcal/mol): -1783.71315777
Atomization free energy at 298.15 K (kcal/mol): -1641.0012959361