Molecule SMILES: OCC12CCC3CC1N23
Rotational constants A, B, C (GHz): 3.14659, 1.48282, 1.26334
Dipole moment mu (Debye): 2.2697
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1060.5651
Zero-point vibrational energy (Hartree): 0.173679
Internal energy at 0 K (Hartree): -403.120056
Internal energy at 298.15 K (Hartree): -403.112445
Enthalpy at 298.15 K (Hartree): -403.1115
Free energy at 298.15 K (Hartree): -403.152059
Heat capacity at 298.15 K (cal/mol K): 30.587
Atomization energy at 0 K (kcal/mol): -1908.386018381
Atomization energy at 298.15 K (kcal/mol): -1921.385494825
Atomization enthalpy at 298.15 K (kcal/mol): -1932.646771339
Atomization free energy at 298.15 K (kcal/mol): -1772.2197029261