Molecule SMILES: CC1(CC1CO)C1CC1
Rotational constants A, B, C (GHz): 3.59909, 0.83485, 0.82065
Dipole moment mu (Debye): 1.363
Isotropic polarizability alpha (Bohr^3): 86.87
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1541.3457
Zero-point vibrational energy (Hartree): 0.204454
Internal energy at 0 K (Hartree): -388.256529
Internal energy at 298.15 K (Hartree): -388.246331
Enthalpy at 298.15 K (Hartree): -388.245386
Free energy at 298.15 K (Hartree): -388.29245
Heat capacity at 298.15 K (cal/mol K): 38.094
Atomization energy at 0 K (kcal/mol): -2142.2856055681
Atomization energy at 298.15 K (kcal/mol): -2156.3280019701
Atomization enthalpy at 298.15 K (kcal/mol): -2169.368266499
Atomization free energy at 298.15 K (kcal/mol): -1988.829534636