Molecule SMILES: CC1(CCN2CC12)C=O
Rotational constants A, B, C (GHz): 2.54455, 1.53754, 1.2827
Dipole moment mu (Debye): 2.8193
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1074.752
Zero-point vibrational energy (Hartree): 0.17122
Internal energy at 0 K (Hartree): -403.143261
Internal energy at 298.15 K (Hartree): -403.134823
Enthalpy at 298.15 K (Hartree): -403.133879
Free energy at 298.15 K (Hartree): -403.176207
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1922.947364726
Atomization energy at 298.15 K (kcal/mol): -1935.427891227
Atomization enthalpy at 298.15 K (kcal/mol): -1946.68979525
Atomization free energy at 298.15 K (kcal/mol): -1787.372790258