Molecule SMILES: C1C=CC23C4OC2C4N13
Rotational constants A, B, C (GHz): 4.1189, 1.68952, 1.44406
Dipole moment mu (Debye): 1.8159
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 893.5341
Zero-point vibrational energy (Hartree): 0.124855
Internal energy at 0 K (Hartree): -400.607349
Internal energy at 298.15 K (Hartree): -400.601264
Enthalpy at 298.15 K (Hartree): -400.60032
Free energy at 298.15 K (Hartree): -400.637461
Heat capacity at 298.15 K (cal/mol K): 25.831
Atomization energy at 0 K (kcal/mol): -1587.3430013461
Atomization energy at 298.15 K (kcal/mol): -1597.7458455481
Atomization enthalpy at 298.15 K (kcal/mol): -1606.635765551
Atomization free energy at 298.15 K (kcal/mol): -1476.731989916