Molecule SMILES: C1CC=CCOC1
Rotational constants A, B, C (GHz): 3.41786, 3.21034, 1.7926
Dipole moment mu (Debye): 1.2578
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 727.907
Zero-point vibrational energy (Hartree): 0.15044
Internal energy at 0 K (Hartree): -309.718312
Internal energy at 298.15 K (Hartree): -309.711765
Enthalpy at 298.15 K (Hartree): -309.71082
Free energy at 298.15 K (Hartree): -309.748924
Heat capacity at 298.15 K (cal/mol K): 24.81
Atomization energy at 0 K (kcal/mol): -1612.930935839
Atomization energy at 298.15 K (kcal/mol): -1623.931796118
Atomization enthalpy at 298.15 K (kcal/mol): -1633.415339635
Atomization free energy at 298.15 K (kcal/mol): -1501.13957998