Molecule SMILES: CCC1CC2(CC12)OC
Rotational constants A, B, C (GHz): 4.05055, 0.88657, 0.81863
Dipole moment mu (Debye): 0.8721
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1528.7143
Zero-point vibrational energy (Hartree): 0.20454
Internal energy at 0 K (Hartree): -388.255281
Internal energy at 298.15 K (Hartree): -388.245458
Enthalpy at 298.15 K (Hartree): -388.244513
Free energy at 298.15 K (Hartree): -388.290096
Heat capacity at 298.15 K (cal/mol K): 36.749
Atomization energy at 0 K (kcal/mol): -2141.5024743361
Atomization energy at 298.15 K (kcal/mol): -2155.7801866131
Atomization enthalpy at 298.15 K (kcal/mol): -2168.820451142
Atomization free energy at 298.15 K (kcal/mol): -1987.3523784501