Molecule SMILES: CCC1C(C)OC1(C)C
Rotational constants A, B, C (GHz): 2.05494, 1.29692, 1.03462
Dipole moment mu (Debye): 1.6166
Isotropic polarizability alpha (Bohr^3): 88.54
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1363.2477
Zero-point vibrational energy (Hartree): 0.226462
Internal energy at 0 K (Hartree): -389.498059
Internal energy at 298.15 K (Hartree): -389.487221
Enthalpy at 298.15 K (Hartree): -389.486276
Free energy at 298.15 K (Hartree): -389.533522
Heat capacity at 298.15 K (cal/mol K): 40.825
Atomization energy at 0 K (kcal/mol): -2293.5052344241
Atomization energy at 298.15 K (kcal/mol): -2308.9231305541
Atomization enthalpy at 298.15 K (kcal/mol): -2323.149387093
Atomization free energy at 298.15 K (kcal/mol): -2126.3908025981