Molecule SMILES: CC1=CCC2OC2C=C1
Rotational constants A, B, C (GHz): 3.31912, 1.33083, 1.03509
Dipole moment mu (Debye): 2.0319
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1177.5683
Zero-point vibrational energy (Hartree): 0.160185
Internal energy at 0 K (Hartree): -385.886005
Internal energy at 298.15 K (Hartree): -385.878042
Enthalpy at 298.15 K (Hartree): -385.877098
Free energy at 298.15 K (Hartree): -385.918218
Heat capacity at 298.15 K (cal/mol K): 31.343
Atomization energy at 0 K (kcal/mol): -1910.4637006801
Atomization energy at 298.15 K (kcal/mol): -1922.3543687211
Atomization enthalpy at 298.15 K (kcal/mol): -1933.023276739
Atomization free energy at 298.15 K (kcal/mol): -1781.4227499201