Molecule SMILES: C1N2CC3CCOCC123
Rotational constants A, B, C (GHz): 2.99914, 1.66116, 1.23826
Dipole moment mu (Debye): 2.4928
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1043.2484
Zero-point vibrational energy (Hartree): 0.173915
Internal energy at 0 K (Hartree): -403.106231
Internal energy at 298.15 K (Hartree): -403.099018
Enthalpy at 298.15 K (Hartree): -403.098074
Free energy at 298.15 K (Hartree): -403.137648
Heat capacity at 298.15 K (cal/mol K): 29.541
Atomization energy at 0 K (kcal/mol): -1899.710706456
Atomization energy at 298.15 K (kcal/mol): -1912.9599314821
Atomization enthalpy at 298.15 K (kcal/mol): -1924.221835505
Atomization free energy at 298.15 K (kcal/mol): -1763.1766707271