Molecule SMILES: CCCc1cocc1N
Rotational constants A, B, C (GHz): 3.09928, 0.99085, 0.79828
Dipole moment mu (Debye): 1.7751
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.1931
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1471.9651
Zero-point vibrational energy (Hartree): 0.171408
Internal energy at 0 K (Hartree): -403.177725
Internal energy at 298.15 K (Hartree): -403.168304
Enthalpy at 298.15 K (Hartree): -403.167359
Free energy at 298.15 K (Hartree): -403.212379
Heat capacity at 298.15 K (cal/mol K): 34.896
Atomization energy at 0 K (kcal/mol): -1944.5738349021
Atomization energy at 298.15 K (kcal/mol): -1956.437520056
Atomization enthalpy at 298.15 K (kcal/mol): -1967.69879657
Atomization free energy at 298.15 K (kcal/mol): -1810.0710458061