Molecule SMILES: OC1CC23CCCC12N3
Rotational constants A, B, C (GHz): 2.78054, 1.60056, 1.38417
Dipole moment mu (Debye): 2.2265
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1025.1619
Zero-point vibrational energy (Hartree): 0.173032
Internal energy at 0 K (Hartree): -403.107453
Internal energy at 298.15 K (Hartree): -403.09973
Enthalpy at 298.15 K (Hartree): -403.098785
Free energy at 298.15 K (Hartree): -403.139213
Heat capacity at 298.15 K (cal/mol K): 31.517
Atomization energy at 0 K (kcal/mol): -1900.4775224541
Atomization energy at 298.15 K (kcal/mol): -1913.4067178901
Atomization enthalpy at 298.15 K (kcal/mol): -1924.667994404
Atomization free energy at 298.15 K (kcal/mol): -1764.158722312