Molecule SMILES: CCC1C=CCCC1O
Rotational constants A, B, C (GHz): 2.70453, 1.20301, 0.98315
Dipole moment mu (Debye): 1.3984
Isotropic polarizability alpha (Bohr^3): 87.22
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1328.6806
Zero-point vibrational energy (Hartree): 0.206739
Internal energy at 0 K (Hartree): -388.312619
Internal energy at 298.15 K (Hartree): -388.303204
Enthalpy at 298.15 K (Hartree): -388.302259
Free energy at 298.15 K (Hartree): -388.346634
Heat capacity at 298.15 K (cal/mol K): 36.337
Atomization energy at 0 K (kcal/mol): -2177.482585378
Atomization energy at 298.15 K (kcal/mol): -2192.0163213271
Atomization enthalpy at 298.15 K (kcal/mol): -2205.056585856
Atomization free energy at 298.15 K (kcal/mol): -2022.8304822921