Molecule SMILES: C1CC2OC3C1C23
Rotational constants A, B, C (GHz): 4.48256, 3.66885, 2.89715
Dipole moment mu (Debye): 1.6932
Isotropic polarizability alpha (Bohr^3): 58.64
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 549.1318
Zero-point vibrational energy (Hartree): 0.127803
Internal energy at 0 K (Hartree): -308.483617
Internal energy at 298.15 K (Hartree): -308.478576
Enthalpy at 298.15 K (Hartree): -308.477632
Free energy at 298.15 K (Hartree): -308.512097
Heat capacity at 298.15 K (cal/mol K): 20.765
Atomization energy at 0 K (kcal/mol): -1466.000330998
Atomization energy at 298.15 K (kcal/mol): -1476.169114343
Atomization enthalpy at 298.15 K (kcal/mol): -1484.467293359
Atomization free energy at 298.15 K (kcal/mol): -1366.242087723