Molecule SMILES: CC1(O)CC=CC1
Rotational constants A, B, C (GHz): 4.20885, 2.3212, 2.19512
Dipole moment mu (Debye): 1.2871
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 704.9867
Zero-point vibrational energy (Hartree): 0.148286
Internal energy at 0 K (Hartree): -309.733988
Internal energy at 298.15 K (Hartree): -309.726958
Enthalpy at 298.15 K (Hartree): -309.726014
Free energy at 298.15 K (Hartree): -309.76457
Heat capacity at 298.15 K (cal/mol K): 27.395
Atomization energy at 0 K (kcal/mol): -1622.767766923
Atomization energy at 298.15 K (kcal/mol): -1633.465540355
Atomization enthalpy at 298.15 K (kcal/mol): -1642.949711381
Atomization free energy at 298.15 K (kcal/mol): -1510.957585794