Molecule SMILES: CCC12C3C4C(N13)C24O
Rotational constants A, B, C (GHz): 3.12784, 1.4788, 1.18649
Dipole moment mu (Debye): 2.5781
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1081.3214
Zero-point vibrational energy (Hartree): 0.146318
Internal energy at 0 K (Hartree): -401.823158
Internal energy at 298.15 K (Hartree): -401.815079
Enthalpy at 298.15 K (Hartree): -401.814135
Free energy at 298.15 K (Hartree): -401.855667
Heat capacity at 298.15 K (cal/mol K): 31.446
Atomization energy at 0 K (kcal/mol): -1722.422471213
Atomization energy at 298.15 K (kcal/mol): -1733.3511679571
Atomization enthalpy at 298.15 K (kcal/mol): -1743.42707997
Atomization free energy at 298.15 K (kcal/mol): -1599.9446370841