Molecule SMILES: CC1(CC1)CCCOC
Rotational constants A, B, C (GHz): 4.40068, 0.57307, 0.55244
Dipole moment mu (Debye): 0.9462
Isotropic polarizability alpha (Bohr^3): 90.86
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 2136.4815
Zero-point vibrational energy (Hartree): 0.227035
Internal energy at 0 K (Hartree): -389.474822
Internal energy at 298.15 K (Hartree): -389.463785
Enthalpy at 298.15 K (Hartree): -389.462841
Free energy at 298.15 K (Hartree): -389.511785
Heat capacity at 298.15 K (cal/mol K): 39.913
Atomization energy at 0 K (kcal/mol): -2278.9238077911
Atomization energy at 298.15 K (kcal/mol): -2294.21682963
Atomization enthalpy at 298.15 K (kcal/mol): -2308.443713678
Atomization free energy at 298.15 K (kcal/mol): -2112.750639465