Molecule SMILES: CCC1CCC=CCO1
Rotational constants A, B, C (GHz): 2.90789, 1.15582, 0.88206
Dipole moment mu (Debye): 1.1131
Isotropic polarizability alpha (Bohr^3): 88.01
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1395.0482
Zero-point vibrational energy (Hartree): 0.206474
Internal energy at 0 K (Hartree): -388.300996
Internal energy at 298.15 K (Hartree): -388.291622
Enthalpy at 298.15 K (Hartree): -388.290678
Free energy at 298.15 K (Hartree): -388.335542
Heat capacity at 298.15 K (cal/mol K): 35.498
Atomization energy at 0 K (kcal/mol): -2170.1890482711
Atomization energy at 298.15 K (kcal/mol): -2184.7485120891
Atomization enthalpy at 298.15 K (kcal/mol): -2197.789404127
Atomization free energy at 298.15 K (kcal/mol): -2015.870152464