Molecule SMILES: CC1C2CC3(CO)C2N13
Rotational constants A, B, C (GHz): 3.57313, 1.16133, 1.13408
Dipole moment mu (Debye): 1.9979
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1183.3674
Zero-point vibrational energy (Hartree): 0.171067
Internal energy at 0 K (Hartree): -403.079864
Internal energy at 298.15 K (Hartree): -403.071419
Enthalpy at 298.15 K (Hartree): -403.070475
Free energy at 298.15 K (Hartree): -403.112854
Heat capacity at 298.15 K (cal/mol K): 32.738
Atomization energy at 0 K (kcal/mol): -1883.1651766531
Atomization energy at 298.15 K (kcal/mol): -1895.6413105911
Atomization enthalpy at 298.15 K (kcal/mol): -1906.903214614
Atomization free energy at 298.15 K (kcal/mol): -1747.6182125811