Molecule SMILES: C1C2C1C1OC2CC=C1
Rotational constants A, B, C (GHz): 2.58558, 1.96252, 1.87374
Dipole moment mu (Debye): 1.4007
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 880.952
Zero-point vibrational energy (Hartree): 0.163126
Internal energy at 0 K (Hartree): -385.881391
Internal energy at 298.15 K (Hartree): -385.875024
Enthalpy at 298.15 K (Hartree): -385.87408
Free energy at 298.15 K (Hartree): -385.911628
Heat capacity at 298.15 K (cal/mol K): 27.758
Atomization energy at 0 K (kcal/mol): -1907.5683741541
Atomization energy at 298.15 K (kcal/mol): -1920.4605465591
Atomization enthalpy at 298.15 K (kcal/mol): -1931.129454577
Atomization free energy at 298.15 K (kcal/mol): -1777.2874656101