Molecule SMILES: COCC12C3C4C3N1C24
Rotational constants A, B, C (GHz): 5.04676, 1.0099, 0.98372
Dipole moment mu (Debye): 1.1664
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1264.9931
Zero-point vibrational energy (Hartree): 0.146557
Internal energy at 0 K (Hartree): -401.80565
Internal energy at 298.15 K (Hartree): -401.797681
Enthalpy at 298.15 K (Hartree): -401.796737
Free energy at 298.15 K (Hartree): -401.838844
Heat capacity at 298.15 K (cal/mol K): 29.77
Atomization energy at 0 K (kcal/mol): -1711.4360436411
Atomization energy at 298.15 K (kcal/mol): -1722.4337663751
Atomization enthalpy at 298.15 K (kcal/mol): -1732.509678388
Atomization free energy at 298.15 K (kcal/mol): -1589.3880531771