Molecule SMILES: CCC1(CC2(C1)CC2)O
Rotational constants A, B, C (GHz): 3.08231, 1.06519, 0.95107
Dipole moment mu (Debye): 1.3815
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1371.9072
Zero-point vibrational energy (Hartree): 0.204148
Internal energy at 0 K (Hartree): -388.272298
Internal energy at 298.15 K (Hartree): -388.262569
Enthalpy at 298.15 K (Hartree): -388.261625
Free energy at 298.15 K (Hartree): -388.306637
Heat capacity at 298.15 K (cal/mol K): 37.844
Atomization energy at 0 K (kcal/mol): -2152.180794989
Atomization energy at 298.15 K (kcal/mol): -2166.517493112
Atomization enthalpy at 298.15 K (kcal/mol): -2179.55838515
Atomization free energy at 298.15 K (kcal/mol): -1997.732004819