Molecule SMILES: CCC1CC2(C)OC12
Rotational constants A, B, C (GHz): 5.21644, 1.24163, 1.13467
Dipole moment mu (Debye): 1.756
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1139.0014
Zero-point vibrational energy (Hartree): 0.175757
Internal energy at 0 K (Hartree): -348.98169
Internal energy at 298.15 K (Hartree): -348.973187
Enthalpy at 298.15 K (Hartree): -348.972242
Free energy at 298.15 K (Hartree): -349.01443
Heat capacity at 298.15 K (cal/mol K): 32.018
Atomization energy at 0 K (kcal/mol): -1874.0123303791
Atomization energy at 298.15 K (kcal/mol): -1886.4520687951
Atomization enthalpy at 298.15 K (kcal/mol): -1897.713972818
Atomization free energy at 298.15 K (kcal/mol): -1741.0582334951