Molecule SMILES: O=CCC1OCC=C1
Rotational constants A, B, C (GHz): 5.95959, 1.1543, 1.0207
Dipole moment mu (Debye): 3.8466
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1111.3416
Zero-point vibrational energy (Hartree): 0.129523
Internal energy at 0 K (Hartree): -383.748174
Internal energy at 298.15 K (Hartree): -383.740397
Enthalpy at 298.15 K (Hartree): -383.739453
Free energy at 298.15 K (Hartree): -383.781572
Heat capacity at 298.15 K (cal/mol K): 27.21
Atomization energy at 0 K (kcal/mol): -1591.4883258
Atomization energy at 298.15 K (kcal/mol): -1600.828797265
Atomization enthalpy at 298.15 K (kcal/mol): -1609.719344777
Atomization free energy at 298.15 K (kcal/mol): -1485.43302971