Molecule SMILES: CC1C2COC3CC3N12
Rotational constants A, B, C (GHz): 2.65271, 1.67461, 1.40822
Dipole moment mu (Debye): 1.5772
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1014.8427
Zero-point vibrational energy (Hartree): 0.17268
Internal energy at 0 K (Hartree): -403.088862
Internal energy at 298.15 K (Hartree): -403.081177
Enthalpy at 298.15 K (Hartree): -403.080233
Free energy at 298.15 K (Hartree): -403.120637
Heat capacity at 298.15 K (cal/mol K): 31.242
Atomization energy at 0 K (kcal/mol): -1888.8115026351
Atomization energy at 298.15 K (kcal/mol): -1901.7645434131
Atomization enthalpy at 298.15 K (kcal/mol): -1913.026447436
Atomization free energy at 298.15 K (kcal/mol): -1752.502115128