Molecule SMILES: OCC12CCC1C1NC21
Rotational constants A, B, C (GHz): 2.67708, 1.50487, 1.24177
Dipole moment mu (Debye): 0.9065
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1083.3964
Zero-point vibrational energy (Hartree): 0.171913
Internal energy at 0 K (Hartree): -403.072116
Internal energy at 298.15 K (Hartree): -403.06405
Enthalpy at 298.15 K (Hartree): -403.063106
Free energy at 298.15 K (Hartree): -403.104587
Heat capacity at 298.15 K (cal/mol K): 32.082
Atomization energy at 0 K (kcal/mol): -1878.3032369211
Atomization energy at 298.15 K (kcal/mol): -1891.0171967701
Atomization enthalpy at 298.15 K (kcal/mol): -1902.279100793
Atomization free energy at 298.15 K (kcal/mol): -1742.430595678