Molecule SMILES: CC1=CC2CCC1OC2
Rotational constants A, B, C (GHz): 2.55223, 1.57774, 1.56494
Dipole moment mu (Debye): 1.4165
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1031.2806
Zero-point vibrational energy (Hartree): 0.185571
Internal energy at 0 K (Hartree): -387.112618
Internal energy at 298.15 K (Hartree): -387.104886
Enthalpy at 298.15 K (Hartree): -387.103942
Free energy at 298.15 K (Hartree): -387.144423
Heat capacity at 298.15 K (cal/mol K): 31.267
Atomization energy at 0 K (kcal/mol): -2052.3227777831
Atomization energy at 298.15 K (kcal/mol): -2066.1355058911
Atomization enthalpy at 298.15 K (kcal/mol): -2077.990405919
Atomization free energy at 298.15 K (kcal/mol): -1909.6548415791