Molecule SMILES: CC1C2CCOC12
Rotational constants A, B, C (GHz): 4.28113, 2.54309, 2.39665
Dipole moment mu (Debye): 1.4292
Isotropic polarizability alpha (Bohr^3): 63.14
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 671.7024
Zero-point vibrational energy (Hartree): 0.149928
Internal energy at 0 K (Hartree): -309.706892
Internal energy at 298.15 K (Hartree): -309.700356
Enthalpy at 298.15 K (Hartree): -309.699412
Free energy at 298.15 K (Hartree): -309.737153
Heat capacity at 298.15 K (cal/mol K): 24.848
Atomization energy at 0 K (kcal/mol): -1605.764783059
Atomization energy at 298.15 K (kcal/mol): -1616.772545937
Atomization enthalpy at 298.15 K (kcal/mol): -1626.256716963
Atomization free energy at 298.15 K (kcal/mol): -1493.753171541