Molecule SMILES: O=C1CC2C3N4CC13C24
Rotational constants A, B, C (GHz): 3.37994, 1.8584, 1.40868
Dipole moment mu (Debye): 1.5087
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 896.7525
Zero-point vibrational energy (Hartree): 0.126028
Internal energy at 0 K (Hartree): -400.649679
Internal energy at 298.15 K (Hartree): -400.643528
Enthalpy at 298.15 K (Hartree): -400.642584
Free energy at 298.15 K (Hartree): -400.680077
Heat capacity at 298.15 K (cal/mol K): 25.495
Atomization energy at 0 K (kcal/mol): -1613.905457316
Atomization energy at 298.15 K (kcal/mol): -1624.2668859241
Atomization enthalpy at 298.15 K (kcal/mol): -1633.156805927
Atomization free energy at 298.15 K (kcal/mol): -1503.4739134601