Molecule SMILES: COCC1CCCC=C1
Rotational constants A, B, C (GHz): 4.03466, 0.84055, 0.73458
Dipole moment mu (Debye): 1.0856
Isotropic polarizability alpha (Bohr^3): 89.21
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1623.2725
Zero-point vibrational energy (Hartree): 0.206853
Internal energy at 0 K (Hartree): -388.301273
Internal energy at 298.15 K (Hartree): -388.291882
Enthalpy at 298.15 K (Hartree): -388.290938
Free energy at 298.15 K (Hartree): -388.335879
Heat capacity at 298.15 K (cal/mol K): 35.102
Atomization energy at 0 K (kcal/mol): -2170.362868264
Atomization energy at 298.15 K (kcal/mol): -2184.9116644291
Atomization enthalpy at 298.15 K (kcal/mol): -2197.952556467
Atomization free energy at 298.15 K (kcal/mol): -2016.081622997