Molecule SMILES: COC1C2C3CN3C12C
Rotational constants A, B, C (GHz): 2.52013, 1.52582, 1.1824
Dipole moment mu (Debye): 2.2855
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1137.4189
Zero-point vibrational energy (Hartree): 0.169556
Internal energy at 0 K (Hartree): -403.04536
Internal energy at 298.15 K (Hartree): -403.036541
Enthalpy at 298.15 K (Hartree): -403.035597
Free energy at 298.15 K (Hartree): -403.078696
Heat capacity at 298.15 K (cal/mol K): 33.549
Atomization energy at 0 K (kcal/mol): -1861.5136061171
Atomization energy at 298.15 K (kcal/mol): -1873.755051689
Atomization enthalpy at 298.15 K (kcal/mol): -1885.016955712
Atomization free energy at 298.15 K (kcal/mol): -1726.183760159