Molecule SMILES: OC1(CC1)C1CCOC1
Rotational constants A, B, C (GHz): 3.39415, 1.10551, 1.05174
Dipole moment mu (Debye): 2.6466
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1245.9543
Zero-point vibrational energy (Hartree): 0.18274
Internal energy at 0 K (Hartree): -424.209518
Internal energy at 298.15 K (Hartree): -424.200402
Enthalpy at 298.15 K (Hartree): -424.199458
Free energy at 298.15 K (Hartree): -424.244292
Heat capacity at 298.15 K (cal/mol K): 34.07
Atomization energy at 0 K (kcal/mol): -1976.4525471201
Atomization energy at 298.15 K (kcal/mol): -1989.3961752631
Atomization enthalpy at 298.15 K (kcal/mol): -2001.251075291
Atomization free energy at 298.15 K (kcal/mol): -1835.3916614651