Molecule SMILES: CC1OC2CC1C2
Rotational constants A, B, C (GHz): 4.93873, 2.59354, 2.43459
Dipole moment mu (Debye): 1.5221
Isotropic polarizability alpha (Bohr^3): 63.45
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0977
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 651.3752
Zero-point vibrational energy (Hartree): 0.150324
Internal energy at 0 K (Hartree): -309.701458
Internal energy at 298.15 K (Hartree): -309.695519
Enthalpy at 298.15 K (Hartree): -309.694575
Free energy at 298.15 K (Hartree): -309.730799
Heat capacity at 298.15 K (cal/mol K): 24.041
Atomization energy at 0 K (kcal/mol): -1602.354899153
Atomization energy at 298.15 K (kcal/mol): -1613.737284904
Atomization enthalpy at 298.15 K (kcal/mol): -1623.22145593
Atomization free energy at 298.15 K (kcal/mol): -1489.765979355