Molecule SMILES: O=CCC12C3C4C3N1C24
Rotational constants A, B, C (GHz): 5.25563, 1.07093, 1.03471
Dipole moment mu (Debye): 3.5165
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1149.5764
Zero-point vibrational energy (Hartree): 0.122889
Internal energy at 0 K (Hartree): -400.62726
Internal energy at 298.15 K (Hartree): -400.619808
Enthalpy at 298.15 K (Hartree): -400.618864
Free energy at 298.15 K (Hartree): -400.660235
Heat capacity at 298.15 K (cal/mol K): 27.846
Atomization energy at 0 K (kcal/mol): -1599.837333045
Atomization energy at 298.15 K (kcal/mol): -1609.3823724441
Atomization enthalpy at 298.15 K (kcal/mol): -1618.272292447
Atomization free energy at 298.15 K (kcal/mol): -1491.022879882