Molecule SMILES: O=C1OC2CCC1C=C2
Rotational constants A, B, C (GHz): 2.63625, 1.76623, 1.74689
Dipole moment mu (Debye): 4.5194
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 895.7899
Zero-point vibrational energy (Hartree): 0.139606
Internal energy at 0 K (Hartree): -421.880963
Internal energy at 298.15 K (Hartree): -421.87439
Enthalpy at 298.15 K (Hartree): -421.873445
Free energy at 298.15 K (Hartree): -421.911727
Heat capacity at 298.15 K (cal/mol K): 26.965
Atomization energy at 0 K (kcal/mol): -1770.9665674531
Atomization energy at 298.15 K (kcal/mol): -1781.951740007
Atomization enthalpy at 298.15 K (kcal/mol): -1791.434028506
Atomization free energy at 298.15 K (kcal/mol): -1654.131294252