Molecule SMILES: OC12CC3C4CN4C1C23
Rotational constants A, B, C (GHz): 3.34266, 1.64158, 1.51139
Dipole moment mu (Debye): 1.4066
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 929.037
Zero-point vibrational energy (Hartree): 0.149738
Internal energy at 0 K (Hartree): -401.875246
Internal energy at 298.15 K (Hartree): -401.868535
Enthalpy at 298.15 K (Hartree): -401.867591
Free energy at 298.15 K (Hartree): -401.90585
Heat capacity at 298.15 K (cal/mol K): 28.548
Atomization energy at 0 K (kcal/mol): -1755.1081600051
Atomization energy at 298.15 K (kcal/mol): -1766.8952890611
Atomization enthalpy at 298.15 K (kcal/mol): -1776.971201074
Atomization free energy at 298.15 K (kcal/mol): -1631.4349212311