Molecule SMILES: COCC1=CCCC1C
Rotational constants A, B, C (GHz): 2.89767, 0.97321, 0.75919
Dipole moment mu (Debye): 1.1219
Isotropic polarizability alpha (Bohr^3): 89.48
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1578.6696
Zero-point vibrational energy (Hartree): 0.20513
Internal energy at 0 K (Hartree): -388.299733
Internal energy at 298.15 K (Hartree): -388.289715
Enthalpy at 298.15 K (Hartree): -388.288771
Free energy at 298.15 K (Hartree): -388.33517
Heat capacity at 298.15 K (cal/mol K): 36.483
Atomization energy at 0 K (kcal/mol): -2169.3965044041
Atomization energy at 298.15 K (kcal/mol): -2183.5518524261
Atomization enthalpy at 298.15 K (kcal/mol): -2196.592744464
Atomization free energy at 298.15 K (kcal/mol): -2015.636719116