Molecule SMILES: O=C1CN2C3C4CC13C24
Rotational constants A, B, C (GHz): 3.33345, 1.91483, 1.42998
Dipole moment mu (Debye): 2.4288
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 888.2362
Zero-point vibrational energy (Hartree): 0.126103
Internal energy at 0 K (Hartree): -400.650759
Internal energy at 298.15 K (Hartree): -400.644655
Enthalpy at 298.15 K (Hartree): -400.643711
Free energy at 298.15 K (Hartree): -400.681061
Heat capacity at 298.15 K (cal/mol K): 25.417
Atomization energy at 0 K (kcal/mol): -1614.583167036
Atomization energy at 298.15 K (kcal/mol): -1624.9740885671
Atomization enthalpy at 298.15 K (kcal/mol): -1633.86400857
Atomization free energy at 298.15 K (kcal/mol): -1504.091382316