Molecule SMILES: CC12CC3CC1C23C
Rotational constants A, B, C (GHz): 2.68969, 2.35946, 1.80632
Dipole moment mu (Debye): 0.4674
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0937
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 870.2627
Zero-point vibrational energy (Hartree): 0.177482
Internal energy at 0 K (Hartree): -311.833241
Internal energy at 298.15 K (Hartree): -311.825591
Enthalpy at 298.15 K (Hartree): -311.824647
Free energy at 298.15 K (Hartree): -311.864496
Heat capacity at 298.15 K (cal/mol K): 30.318
Atomization energy at 0 K (kcal/mol): -1917.535099601
Atomization energy at 298.15 K (kcal/mol): -1930.510730703
Atomization enthalpy at 298.15 K (kcal/mol): -1941.773262235
Atomization free energy at 298.15 K (kcal/mol): -1783.905175524