Molecule SMILES: CCC1CC2OC1C2C
Rotational constants A, B, C (GHz): 3.33264, 1.07933, 0.98933
Dipole moment mu (Debye): 1.6756
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1348.3358
Zero-point vibrational energy (Hartree): 0.206659
Internal energy at 0 K (Hartree): -388.280163
Internal energy at 298.15 K (Hartree): -388.271317
Enthalpy at 298.15 K (Hartree): -388.270373
Free energy at 298.15 K (Hartree): -388.31345
Heat capacity at 298.15 K (cal/mol K): 34.728
Atomization energy at 0 K (kcal/mol): -2157.1161532741
Atomization energy at 298.15 K (kcal/mol): -2172.0069418441
Atomization enthalpy at 298.15 K (kcal/mol): -2185.047833882
Atomization free energy at 298.15 K (kcal/mol): -2002.007223636