Molecule SMILES: C1C2C1C1=CCCC21
Rotational constants A, B, C (GHz): 4.53622, 1.93967, 1.63523
Dipole moment mu (Debye): 0.4462
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 837.9562
Zero-point vibrational energy (Hartree): 0.156303
Internal energy at 0 K (Hartree): -310.625639
Internal energy at 298.15 K (Hartree): -310.619383
Enthalpy at 298.15 K (Hartree): -310.618439
Free energy at 298.15 K (Hartree): -310.65566
Heat capacity at 298.15 K (cal/mol K): 26.035
Atomization energy at 0 K (kcal/mol): -1787.605596097
Atomization energy at 298.15 K (kcal/mol): -1799.6788692571
Atomization enthalpy at 298.15 K (kcal/mol): -1809.755408779
Atomization free energy at 298.15 K (kcal/mol): -1666.5722876861