Molecule SMILES: CC1OCC=C1CO
Rotational constants A, B, C (GHz): 3.27009, 1.61381, 1.15196
Dipole moment mu (Debye): 2.3626
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1044.0782
Zero-point vibrational energy (Hartree): 0.152805
Internal energy at 0 K (Hartree): -384.940073
Internal energy at 298.15 K (Hartree): -384.931522
Enthalpy at 298.15 K (Hartree): -384.930578
Free energy at 298.15 K (Hartree): -384.973393
Heat capacity at 298.15 K (cal/mol K): 30.661
Atomization energy at 0 K (kcal/mol): -1711.564055477
Atomization energy at 298.15 K (kcal/mol): -1722.195940464
Atomization enthalpy at 298.15 K (kcal/mol): -1732.272479986
Atomization free energy at 298.15 K (kcal/mol): -1592.088851913