Molecule SMILES: CCC12CC3(CN3)C1O2
Rotational constants A, B, C (GHz): 4.41331, 0.99938, 0.94909
Dipole moment mu (Debye): 2.9751
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1328.5006
Zero-point vibrational energy (Hartree): 0.170138
Internal energy at 0 K (Hartree): -403.085195
Internal energy at 298.15 K (Hartree): -403.07649
Enthalpy at 298.15 K (Hartree): -403.075546
Free energy at 298.15 K (Hartree): -403.118707
Heat capacity at 298.15 K (cal/mol K): 33.296
Atomization energy at 0 K (kcal/mol): -1886.5104271321
Atomization energy at 298.15 K (kcal/mol): -1898.8234087301
Atomization enthalpy at 298.15 K (kcal/mol): -1910.085312753
Atomization free energy at 298.15 K (kcal/mol): -1751.2910227581