Molecule SMILES: CCCOC1CC=CC1
Rotational constants A, B, C (GHz): 4.55045, 0.71056, 0.67269
Dipole moment mu (Debye): 0.9121
Isotropic polarizability alpha (Bohr^3): 88.2
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1789.8275
Zero-point vibrational energy (Hartree): 0.205369
Internal energy at 0 K (Hartree): -388.301713
Internal energy at 298.15 K (Hartree): -388.291914
Enthalpy at 298.15 K (Hartree): -388.29097
Free energy at 298.15 K (Hartree): -388.337686
Heat capacity at 298.15 K (cal/mol K): 35.755
Atomization energy at 0 K (kcal/mol): -2170.6389722241
Atomization energy at 298.15 K (kcal/mol): -2184.931744717
Atomization enthalpy at 298.15 K (kcal/mol): -2197.972636755
Atomization free energy at 298.15 K (kcal/mol): -2017.21553176