Molecule SMILES: CC1C2CC1C2(C)CO
Rotational constants A, B, C (GHz): 3.28066, 1.14602, 1.01537
Dipole moment mu (Debye): 1.2288
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1295.6758
Zero-point vibrational energy (Hartree): 0.205294
Internal energy at 0 K (Hartree): -388.226961
Internal energy at 298.15 K (Hartree): -388.217388
Enthalpy at 298.15 K (Hartree): -388.216444
Free energy at 298.15 K (Hartree): -388.260985
Heat capacity at 298.15 K (cal/mol K): 37.02
Atomization energy at 0 K (kcal/mol): -2123.7314194561
Atomization energy at 298.15 K (kcal/mol): -2138.1660089831
Atomization enthalpy at 298.15 K (kcal/mol): -2151.206901021
Atomization free energy at 298.15 K (kcal/mol): -1969.0849639511