Molecule SMILES: OC12CCN3C1CCC23
Rotational constants A, B, C (GHz): 2.60663, 2.00787, 1.51763
Dipole moment mu (Debye): 1.9119
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 946.5917
Zero-point vibrational energy (Hartree): 0.174404
Internal energy at 0 K (Hartree): -403.132241
Internal energy at 298.15 K (Hartree): -403.125102
Enthalpy at 298.15 K (Hartree): -403.124158
Free energy at 298.15 K (Hartree): -403.163208
Heat capacity at 298.15 K (cal/mol K): 29.937
Atomization energy at 0 K (kcal/mol): -1916.032215546
Atomization energy at 298.15 K (kcal/mol): -1929.3278762381
Atomization enthalpy at 298.15 K (kcal/mol): -1940.589780261
Atomization free energy at 298.15 K (kcal/mol): -1779.215800767