Molecule SMILES: CC1C(C2CC2)C1(C)O
Rotational constants A, B, C (GHz): 2.24988, 1.16173, 0.97849
Dipole moment mu (Debye): 1.4249
Isotropic polarizability alpha (Bohr^3): 87.01
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1372.8444
Zero-point vibrational energy (Hartree): 0.203501
Internal energy at 0 K (Hartree): -388.265324
Internal energy at 298.15 K (Hartree): -388.254961
Enthalpy at 298.15 K (Hartree): -388.254017
Free energy at 298.15 K (Hartree): -388.300618
Heat capacity at 298.15 K (cal/mol K): 39.054
Atomization energy at 0 K (kcal/mol): -2147.8045472231
Atomization energy at 298.15 K (kcal/mol): -2161.7434046401
Atomization enthalpy at 298.15 K (kcal/mol): -2174.784296678
Atomization free energy at 298.15 K (kcal/mol): -1993.9550281481