Molecule SMILES: CCC1(O)C2CC=CC12
Rotational constants A, B, C (GHz): 2.61835, 1.38989, 1.19462
Dipole moment mu (Debye): 1.2066
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1156.4398
Zero-point vibrational energy (Hartree): 0.182448
Internal energy at 0 K (Hartree): -387.088853
Internal energy at 298.15 K (Hartree): -387.080083
Enthalpy at 298.15 K (Hartree): -387.079139
Free energy at 298.15 K (Hartree): -387.121914
Heat capacity at 298.15 K (cal/mol K): 34.627
Atomization energy at 0 K (kcal/mol): -2037.410026398
Atomization energy at 298.15 K (kcal/mol): -2050.571400164
Atomization enthalpy at 298.15 K (kcal/mol): -2062.426300192
Atomization free energy at 298.15 K (kcal/mol): -1895.530241498