Molecule SMILES: CC1(CC2CC2)CC1O
Rotational constants A, B, C (GHz): 3.77819, 0.84053, 0.8033
Dipole moment mu (Debye): 1.1985
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1542.0002
Zero-point vibrational energy (Hartree): 0.204364
Internal energy at 0 K (Hartree): -388.261281
Internal energy at 298.15 K (Hartree): -388.251284
Enthalpy at 298.15 K (Hartree): -388.25034
Free energy at 298.15 K (Hartree): -388.296356
Heat capacity at 298.15 K (cal/mol K): 38.031
Atomization energy at 0 K (kcal/mol): -2145.2675283361
Atomization energy at 298.15 K (kcal/mol): -2159.4360540471
Atomization enthalpy at 298.15 K (kcal/mol): -2172.476946085
Atomization free energy at 298.15 K (kcal/mol): -1991.2805847901