Molecule SMILES: OC1(CCCC1)C1CO1
Rotational constants A, B, C (GHz): 2.73791, 1.25577, 1.18043
Dipole moment mu (Debye): 1.5594
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1178.1952
Zero-point vibrational energy (Hartree): 0.182676
Internal energy at 0 K (Hartree): -424.215347
Internal energy at 298.15 K (Hartree): -424.206427
Enthalpy at 298.15 K (Hartree): -424.205483
Free energy at 298.15 K (Hartree): -424.249566
Heat capacity at 298.15 K (cal/mol K): 33.993
Atomization energy at 0 K (kcal/mol): -1980.1102970811
Atomization energy at 298.15 K (kcal/mol): -1993.1769169881
Atomization enthalpy at 298.15 K (kcal/mol): -2005.031817016
Atomization free energy at 298.15 K (kcal/mol): -1838.701143931