Molecule SMILES: CCC1C2(C)CC1(O)C2
Rotational constants A, B, C (GHz): 2.03843, 1.50359, 1.03583
Dipole moment mu (Debye): 1.2551
Isotropic polarizability alpha (Bohr^3): 86.46
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1277.0461
Zero-point vibrational energy (Hartree): 0.204575
Internal energy at 0 K (Hartree): -388.254968
Internal energy at 298.15 K (Hartree): -388.245265
Enthalpy at 298.15 K (Hartree): -388.244321
Free energy at 298.15 K (Hartree): -388.289065
Heat capacity at 298.15 K (cal/mol K): 37.661
Atomization energy at 0 K (kcal/mol): -2141.3060640191
Atomization energy at 298.15 K (kcal/mol): -2155.6590773761
Atomization enthalpy at 298.15 K (kcal/mol): -2168.699969414
Atomization free energy at 298.15 K (kcal/mol): -1986.7054166711