Molecule SMILES: CCC1C2C3C(O)C2N13
Rotational constants A, B, C (GHz): 4.25715, 1.04221, 0.96592
Dipole moment mu (Debye): 2.1348
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1293.6131
Zero-point vibrational energy (Hartree): 0.171064
Internal energy at 0 K (Hartree): -403.050241
Internal energy at 298.15 K (Hartree): -403.042075
Enthalpy at 298.15 K (Hartree): -403.04113
Free energy at 298.15 K (Hartree): -403.083063
Heat capacity at 298.15 K (cal/mol K): 31.955
Atomization energy at 0 K (kcal/mol): -1864.5764775461
Atomization energy at 298.15 K (kcal/mol): -1877.2276864951
Atomization enthalpy at 298.15 K (kcal/mol): -1888.488963009
Atomization free energy at 298.15 K (kcal/mol): -1728.9240919621