Molecule SMILES: CCC1C2OC2C1(C)C
Rotational constants A, B, C (GHz): 2.27946, 1.3338, 1.13666
Dipole moment mu (Debye): 1.7007
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 1258.407
Zero-point vibrational energy (Hartree): 0.203714
Internal energy at 0 K (Hartree): -388.265047
Internal energy at 298.15 K (Hartree): -388.255236
Enthalpy at 298.15 K (Hartree): -388.254292
Free energy at 298.15 K (Hartree): -388.299222
Heat capacity at 298.15 K (cal/mol K): 37.557
Atomization energy at 0 K (kcal/mol): -2147.63072723
Atomization energy at 298.15 K (kcal/mol): -2161.9159696151
Atomization enthalpy at 298.15 K (kcal/mol): -2174.956861653
Atomization free energy at 298.15 K (kcal/mol): -1993.079025584