Molecule SMILES: O=CC1CCCCOC1
Rotational constants A, B, C (GHz): 2.98644, 1.13857, 0.90008
Dipole moment mu (Debye): 2.7878
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1319.6063
Zero-point vibrational energy (Hartree): 0.183573
Internal energy at 0 K (Hartree): -424.239206
Internal energy at 298.15 K (Hartree): -424.230393
Enthalpy at 298.15 K (Hartree): -424.229448
Free energy at 298.15 K (Hartree): -424.273193
Heat capacity at 298.15 K (cal/mol K): 32.905
Atomization energy at 0 K (kcal/mol): -1995.0820343121
Atomization energy at 298.15 K (kcal/mol): -2008.2157976821
Atomization enthalpy at 298.15 K (kcal/mol): -2020.070070201
Atomization free energy at 298.15 K (kcal/mol): -1853.5272990741