Molecule SMILES: OC1CN2C3C4C3C2C14
Rotational constants A, B, C (GHz): 3.3255, 1.82855, 1.60182
Dipole moment mu (Debye): 0.9282
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 882.59
Zero-point vibrational energy (Hartree): 0.15039
Internal energy at 0 K (Hartree): -401.878066
Internal energy at 298.15 K (Hartree): -401.871523
Enthalpy at 298.15 K (Hartree): -401.870579
Free energy at 298.15 K (Hartree): -401.908797
Heat capacity at 298.15 K (cal/mol K): 27.425
Atomization energy at 0 K (kcal/mol): -1756.877735385
Atomization energy at 298.15 K (kcal/mol): -1768.770285953
Atomization enthalpy at 298.15 K (kcal/mol): -1778.846197966
Atomization free energy at 298.15 K (kcal/mol): -1633.284190254