Molecule SMILES: COC1(C)COC(=N)C1
Rotational constants A, B, C (GHz): 3.57691, 1.07423, 1.03221
Dipole moment mu (Debye): 3.5737
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1254.763
Zero-point vibrational energy (Hartree): 0.170057
Internal energy at 0 K (Hartree): -440.299209
Internal energy at 298.15 K (Hartree): -440.289928
Enthalpy at 298.15 K (Hartree): -440.288984
Free energy at 298.15 K (Hartree): -440.3333
Heat capacity at 298.15 K (cal/mol K): 34.524
Atomization energy at 0 K (kcal/mol): -1884.1302854951
Atomization energy at 298.15 K (kcal/mol): -1896.0811944
Atomization enthalpy at 298.15 K (kcal/mol): -1907.3430984231
Atomization free energy at 298.15 K (kcal/mol): -1749.0181851601