Molecule SMILES: CCC1OCC=CC1C
Rotational constants A, B, C (GHz): 2.40787, 1.36012, 0.99494
Dipole moment mu (Debye): 1.0039
Isotropic polarizability alpha (Bohr^3): 87.5
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1302.1236
Zero-point vibrational energy (Hartree): 0.20602
Internal energy at 0 K (Hartree): -388.307688
Internal energy at 298.15 K (Hartree): -388.298268
Enthalpy at 298.15 K (Hartree): -388.297324
Free energy at 298.15 K (Hartree): -388.341577
Heat capacity at 298.15 K (cal/mol K): 36.126
Atomization energy at 0 K (kcal/mol): -2174.388338499
Atomization energy at 298.15 K (kcal/mol): -2188.918936903
Atomization enthalpy at 298.15 K (kcal/mol): -2201.959828941
Atomization free energy at 298.15 K (kcal/mol): -2019.657169279