Molecule SMILES: CCC1COC1C
Rotational constants A, B, C (GHz): 4.25754, 1.91117, 1.47764
Dipole moment mu (Debye): 1.7896
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 891.4108
Zero-point vibrational energy (Hartree): 0.171016
Internal energy at 0 K (Hartree): -310.909123
Internal energy at 298.15 K (Hartree): -310.90103
Enthalpy at 298.15 K (Hartree): -310.900085
Free energy at 298.15 K (Hartree): -310.941859
Heat capacity at 298.15 K (cal/mol K): 29.013
Atomization energy at 0 K (kcal/mol): -1732.3239357241
Atomization energy at 298.15 K (kcal/mol): -1744.131772577
Atomization enthalpy at 298.15 K (kcal/mol): -1754.801308104
Atomization free energy at 298.15 K (kcal/mol): -1608.4944472091