Molecule SMILES: CCC12CC1C=CC2
Rotational constants A, B, C (GHz): 4.14437, 1.60332, 1.36331
Dipole moment mu (Debye): 0.2393
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 986.935
Zero-point vibrational energy (Hartree): 0.178133
Internal energy at 0 K (Hartree): -311.875063
Internal energy at 298.15 K (Hartree): -311.867424
Enthalpy at 298.15 K (Hartree): -311.86648
Free energy at 298.15 K (Hartree): -311.906731
Heat capacity at 298.15 K (cal/mol K): 30.207
Atomization energy at 0 K (kcal/mol): -1943.778780999
Atomization energy at 298.15 K (kcal/mol): -1956.7613147001
Atomization enthalpy at 298.15 K (kcal/mol): -1968.023846232
Atomization free energy at 298.15 K (kcal/mol): -1810.408018139