Molecule SMILES: COC1C2NCC12OC
Rotational constants A, B, C (GHz): 2.58296, 1.31872, 1.04719
Dipole moment mu (Debye): 0.6938
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1230.3448
Zero-point vibrational energy (Hartree): 0.16944
Internal energy at 0 K (Hartree): -440.200159
Internal energy at 298.15 K (Hartree): -440.190635
Enthalpy at 298.15 K (Hartree): -440.189691
Free energy at 298.15 K (Hartree): -440.234792
Heat capacity at 298.15 K (cal/mol K): 34.347
Atomization energy at 0 K (kcal/mol): -1821.975519045
Atomization energy at 298.15 K (kcal/mol): -1833.773943263
Atomization enthalpy at 298.15 K (kcal/mol): -1845.035847286
Atomization free energy at 298.15 K (kcal/mol): -1687.203528588