Molecule SMILES: COC12CN3C1C3(C)C2
Rotational constants A, B, C (GHz): 3.9214, 1.21987, 1.11103
Dipole moment mu (Debye): 1.8451
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1178.4838
Zero-point vibrational energy (Hartree): 0.170019
Internal energy at 0 K (Hartree): -403.076756
Internal energy at 298.15 K (Hartree): -403.068184
Enthalpy at 298.15 K (Hartree): -403.06724
Free energy at 298.15 K (Hartree): -403.10971
Heat capacity at 298.15 K (cal/mol K): 32.984
Atomization energy at 0 K (kcal/mol): -1881.214878681
Atomization energy at 298.15 K (kcal/mol): -1893.611318976
Atomization enthalpy at 298.15 K (kcal/mol): -1904.873222999
Atomization free energy at 298.15 K (kcal/mol): -1745.645324285