Molecule SMILES: CCC1=CCOC1
Rotational constants A, B, C (GHz): 6.0273, 1.73637, 1.48851
Dipole moment mu (Debye): 1.8437
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 862.0048
Zero-point vibrational energy (Hartree): 0.148609
Internal energy at 0 K (Hartree): -309.726295
Internal energy at 298.15 K (Hartree): -309.718904
Enthalpy at 298.15 K (Hartree): -309.717959
Free energy at 298.15 K (Hartree): -309.758276
Heat capacity at 298.15 K (cal/mol K): 26.168
Atomization energy at 0 K (kcal/mol): -1617.940340186
Atomization energy at 298.15 K (kcal/mol): -1628.4115828691
Atomization enthalpy at 298.15 K (kcal/mol): -1637.895126386
Atomization free energy at 298.15 K (kcal/mol): -1507.0080441481