Molecule SMILES: CC1C(C)C1(O)CO
Rotational constants A, B, C (GHz): 3.01338, 1.4534, 1.29223
Dipole moment mu (Debye): 0.6917
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1069.2031
Zero-point vibrational energy (Hartree): 0.174503
Internal energy at 0 K (Hartree): -386.124862
Internal energy at 298.15 K (Hartree): -386.114905
Enthalpy at 298.15 K (Hartree): -386.113961
Free energy at 298.15 K (Hartree): -386.159313
Heat capacity at 298.15 K (cal/mol K): 35.738
Atomization energy at 0 K (kcal/mol): -1827.1781961641
Atomization energy at 298.15 K (kcal/mol): -1838.7049089851
Atomization enthalpy at 298.15 K (kcal/mol): -1849.967440517
Atomization free energy at 298.15 K (kcal/mol): -1695.0417435071