Molecule SMILES: COC1C2N3CC3C12C
Rotational constants A, B, C (GHz): 2.43482, 1.55393, 1.16324
Dipole moment mu (Debye): 1.5415
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1145.52
Zero-point vibrational energy (Hartree): 0.169554
Internal energy at 0 K (Hartree): -403.042808
Internal energy at 298.15 K (Hartree): -403.033974
Enthalpy at 298.15 K (Hartree): -403.03303
Free energy at 298.15 K (Hartree): -403.076176
Heat capacity at 298.15 K (cal/mol K): 33.516
Atomization energy at 0 K (kcal/mol): -1859.912203149
Atomization energy at 298.15 K (kcal/mol): -1872.144236086
Atomization enthalpy at 298.15 K (kcal/mol): -1883.406140109
Atomization free energy at 298.15 K (kcal/mol): -1724.602437479