Molecule SMILES: CCC1CCC2OC12
Rotational constants A, B, C (GHz): 4.1523, 1.48699, 1.24289
Dipole moment mu (Debye): 1.7613
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3427
Electronic spatial extent r2 (Bohr^2): 1041.8066
Zero-point vibrational energy (Hartree): 0.178332
Internal energy at 0 K (Hartree): -349.009103
Internal energy at 298.15 K (Hartree): -349.001373
Enthalpy at 298.15 K (Hartree): -349.000429
Free energy at 298.15 K (Hartree): -349.041131
Heat capacity at 298.15 K (cal/mol K): 29.765
Atomization energy at 0 K (kcal/mol): -1891.214234596
Atomization energy at 298.15 K (kcal/mol): -1904.1390374691
Atomization enthalpy at 298.15 K (kcal/mol): -1915.401569001
Atomization free energy at 298.15 K (kcal/mol): -1757.8133513041