Molecule SMILES: O=C1CN2CC3(CC3)C12
Rotational constants A, B, C (GHz): 2.8426, 1.54681, 1.17588
Dipole moment mu (Debye): 2.1486
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1070.2194
Zero-point vibrational energy (Hartree): 0.147447
Internal energy at 0 K (Hartree): -401.900026
Internal energy at 298.15 K (Hartree): -401.892329
Enthalpy at 298.15 K (Hartree): -401.891385
Free energy at 298.15 K (Hartree): -401.932641
Heat capacity at 298.15 K (cal/mol K): 29.899
Atomization energy at 0 K (kcal/mol): -1770.657833025
Atomization energy at 298.15 K (kcal/mol): -1781.826238207
Atomization enthalpy at 298.15 K (kcal/mol): -1791.90215022
Atomization free energy at 298.15 K (kcal/mol): -1648.24651485