Molecule SMILES: OCC12CC3CCC1N23
Rotational constants A, B, C (GHz): 3.87488, 1.29074, 1.16062
Dipole moment mu (Debye): 2.2309
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1116.9177
Zero-point vibrational energy (Hartree): 0.173653
Internal energy at 0 K (Hartree): -403.12132
Internal energy at 298.15 K (Hartree): -403.113637
Enthalpy at 298.15 K (Hartree): -403.112693
Free energy at 298.15 K (Hartree): -403.153496
Heat capacity at 298.15 K (cal/mol K): 30.633
Atomization energy at 0 K (kcal/mol): -1909.1791897571
Atomization energy at 298.15 K (kcal/mol): -1922.1334855531
Atomization enthalpy at 298.15 K (kcal/mol): -1933.395389576
Atomization free energy at 298.15 K (kcal/mol): -1773.1214333591