Molecule SMILES: CCC1COC1C1CN1
Rotational constants A, B, C (GHz): 2.83871, 1.13646, 0.94719
Dipole moment mu (Debye): 2.0299
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1345.6937
Zero-point vibrational energy (Hartree): 0.194928
Internal energy at 0 K (Hartree): -404.304439
Internal energy at 298.15 K (Hartree): -404.295108
Enthalpy at 298.15 K (Hartree): -404.294164
Free energy at 298.15 K (Hartree): -404.339205
Heat capacity at 298.15 K (cal/mol K): 34.312
Atomization energy at 0 K (kcal/mol): -2023.7453904141
Atomization energy at 298.15 K (kcal/mol): -2037.4426568661
Atomization enthalpy at 298.15 K (kcal/mol): -2049.890552899
Atomization free energy at 298.15 K (kcal/mol): -1875.941920554