Molecule SMILES: COC1CNC1=O
Rotational constants A, B, C (GHz): 4.26383, 2.43646, 1.65605
Dipole moment mu (Debye): 2.6694
Isotropic polarizability alpha (Bohr^3): 54.88
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 736.4831
Zero-point vibrational energy (Hartree): 0.113228
Internal energy at 0 K (Hartree): -361.715983
Internal energy at 298.15 K (Hartree): -361.70882
Enthalpy at 298.15 K (Hartree): -361.707876
Free energy at 298.15 K (Hartree): -361.747401
Heat capacity at 298.15 K (cal/mol K): 24.778
Atomization energy at 0 K (kcal/mol): -1326.532063185
Atomization energy at 298.15 K (kcal/mol): -1334.47946467
Atomization enthalpy at 298.15 K (kcal/mol): -1342.184647681
Atomization free energy at 298.15 K (kcal/mol): -1234.738791647