Molecule SMILES: CCC1OCC1(C)CC
Rotational constants A, B, C (GHz): 2.95255, 0.95227, 0.89705
Dipole moment mu (Debye): 1.7504
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1510.8347
Zero-point vibrational energy (Hartree): 0.227224
Internal energy at 0 K (Hartree): -389.488128
Internal energy at 298.15 K (Hartree): -389.477312
Enthalpy at 298.15 K (Hartree): -389.476368
Free energy at 298.15 K (Hartree): -389.524235
Heat capacity at 298.15 K (cal/mol K): 39.83
Atomization energy at 0 K (kcal/mol): -2287.2734425451
Atomization energy at 298.15 K (kcal/mol): -2302.705143873
Atomization enthalpy at 298.15 K (kcal/mol): -2316.932027921
Atomization free energy at 298.15 K (kcal/mol): -2120.563126515