Molecule SMILES: CC1C(C)C2(O)CCC12
Rotational constants A, B, C (GHz): 2.16262, 1.51702, 1.31948
Dipole moment mu (Debye): 1.2633
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1150.8142
Zero-point vibrational energy (Hartree): 0.204837
Internal energy at 0 K (Hartree): -388.27002
Internal energy at 298.15 K (Hartree): -388.260451
Enthalpy at 298.15 K (Hartree): -388.259506
Free energy at 298.15 K (Hartree): -388.303963
Heat capacity at 298.15 K (cal/mol K): 37.259
Atomization energy at 0 K (kcal/mol): -2150.751329487
Atomization energy at 298.15 K (kcal/mol): -2165.1884290501
Atomization enthalpy at 298.15 K (kcal/mol): -2178.228693579
Atomization free energy at 298.15 K (kcal/mol): -1996.0540457531