Molecule SMILES: CC1C2CCC12C=O
Rotational constants A, B, C (GHz): 3.31197, 1.682, 1.406
Dipole moment mu (Debye): 3.3052
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 953.5528
Zero-point vibrational energy (Hartree): 0.153589
Internal energy at 0 K (Hartree): -347.795107
Internal energy at 298.15 K (Hartree): -347.787319
Enthalpy at 298.15 K (Hartree): -347.786375
Free energy at 298.15 K (Hartree): -347.827068
Heat capacity at 298.15 K (cal/mol K): 29.337
Atomization energy at 0 K (kcal/mol): -1757.272438546
Atomization energy at 298.15 K (kcal/mol): -1768.3837404091
Atomization enthalpy at 298.15 K (kcal/mol): -1778.460279931
Atomization free energy at 298.15 K (kcal/mol): -1637.2004739231