Molecule SMILES: OCC1C2CC1C(O)C2
Rotational constants A, B, C (GHz): 2.8914, 1.1703, 1.07571
Dipole moment mu (Debye): 0.9218
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1226.9225
Zero-point vibrational energy (Hartree): 0.183966
Internal energy at 0 K (Hartree): -424.202982
Internal energy at 298.15 K (Hartree): -424.194425
Enthalpy at 298.15 K (Hartree): -424.193481
Free energy at 298.15 K (Hartree): -424.236112
Heat capacity at 298.15 K (cal/mol K): 33.526
Atomization energy at 0 K (kcal/mol): -1972.3511482961
Atomization energy at 298.15 K (kcal/mol): -1985.6455539701
Atomization enthalpy at 298.15 K (kcal/mol): -1997.500453998
Atomization free energy at 298.15 K (kcal/mol): -1830.258637845