Molecule SMILES: C1CC(=O)OCCC=C1
Rotational constants A, B, C (GHz): 2.1115, 1.88519, 1.30136
Dipole moment mu (Debye): 2.3467
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1042.896
Zero-point vibrational energy (Hartree): 0.160993
Internal energy at 0 K (Hartree): -423.064989
Internal energy at 298.15 K (Hartree): -423.057045
Enthalpy at 298.15 K (Hartree): -423.056101
Free energy at 298.15 K (Hartree): -423.097265
Heat capacity at 298.15 K (cal/mol K): 31.057
Atomization energy at 0 K (kcal/mol): -1886.1019187731
Atomization energy at 298.15 K (kcal/mol): -1898.0038819761
Atomization enthalpy at 298.15 K (kcal/mol): -1908.672789994
Atomization free energy at 298.15 K (kcal/mol): -1756.8444774081