Molecule SMILES: OC1C2C3C4C3N2C14
Rotational constants A, B, C (GHz): 4.62621, 2.2365, 2.18009
Dipole moment mu (Debye): 1.5023
Isotropic polarizability alpha (Bohr^3): 62.52
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 681.5781
Zero-point vibrational energy (Hartree): 0.120687
Internal energy at 0 K (Hartree): -362.559417
Internal energy at 298.15 K (Hartree): -362.553708
Enthalpy at 298.15 K (Hartree): -362.552764
Free energy at 298.15 K (Hartree): -362.588926
Heat capacity at 298.15 K (cal/mol K): 23.351
Atomization energy at 0 K (kcal/mol): -1461.1132909061
Atomization energy at 298.15 K (kcal/mol): -1470.8628982391
Atomization enthalpy at 298.15 K (kcal/mol): -1479.160449746
Atomization free energy at 298.15 K (kcal/mol): -1359.2510099541