Molecule SMILES: CCC1OC1CC
Rotational constants A, B, C (GHz): 6.20521, 1.32116, 1.25661
Dipole moment mu (Debye): 1.6989
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0979
HOMO-LUMO gap (Hartree): 0.354
Electronic spatial extent r2 (Bohr^2): 1047.8336
Zero-point vibrational energy (Hartree): 0.170254
Internal energy at 0 K (Hartree): -310.911279
Internal energy at 298.15 K (Hartree): -310.902804
Enthalpy at 298.15 K (Hartree): -310.901859
Free energy at 298.15 K (Hartree): -310.944373
Heat capacity at 298.15 K (cal/mol K): 30.096
Atomization energy at 0 K (kcal/mol): -1733.676845128
Atomization energy at 298.15 K (kcal/mol): -1745.244973543
Atomization enthalpy at 298.15 K (kcal/mol): -1755.91450907
Atomization free energy at 298.15 K (kcal/mol): -1610.072004835