Molecule SMILES: CCC1(C)OC1C
Rotational constants A, B, C (GHz): 3.66715, 2.05514, 1.64751
Dipole moment mu (Debye): 1.7245
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3443
Electronic spatial extent r2 (Bohr^2): 864.8125
Zero-point vibrational energy (Hartree): 0.169253
Internal energy at 0 K (Hartree): -310.917344
Internal energy at 298.15 K (Hartree): -310.908691
Enthalpy at 298.15 K (Hartree): -310.907746
Free energy at 298.15 K (Hartree): -310.950074
Heat capacity at 298.15 K (cal/mol K): 31.318
Atomization energy at 0 K (kcal/mol): -1737.4826872131
Atomization energy at 298.15 K (kcal/mol): -1748.939119026
Atomization enthalpy at 298.15 K (kcal/mol): -1759.608654553
Atomization free energy at 298.15 K (kcal/mol): -1613.649433644