Molecule SMILES: CC1C2C(O)C(C)C12C
Rotational constants A, B, C (GHz): 1.97609, 1.52229, 1.3331
Dipole moment mu (Debye): 1.4258
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1172.9731
Zero-point vibrational energy (Hartree): 0.20438
Internal energy at 0 K (Hartree): -388.267848
Internal energy at 298.15 K (Hartree): -388.25779
Enthalpy at 298.15 K (Hartree): -388.256845
Free energy at 298.15 K (Hartree): -388.301795
Heat capacity at 298.15 K (cal/mol K): 38.516
Atomization energy at 0 K (kcal/mol): -2149.3883799391
Atomization energy at 298.15 K (kcal/mol): -2163.5186276011
Atomization enthalpy at 298.15 K (kcal/mol): -2176.55889213
Atomization free energy at 298.15 K (kcal/mol): -1994.6936062411