Molecule SMILES: CC1OCC23CCC12N3
Rotational constants A, B, C (GHz): 2.60015, 1.79933, 1.45041
Dipole moment mu (Debye): 1.5962
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 992.496
Zero-point vibrational energy (Hartree): 0.172919
Internal energy at 0 K (Hartree): -403.100133
Internal energy at 298.15 K (Hartree): -403.092479
Enthalpy at 298.15 K (Hartree): -403.091534
Free energy at 298.15 K (Hartree): -403.131768
Heat capacity at 298.15 K (cal/mol K): 31.084
Atomization energy at 0 K (kcal/mol): -1895.8841565741
Atomization energy at 298.15 K (kcal/mol): -1908.8566501311
Atomization enthalpy at 298.15 K (kcal/mol): -1920.117926645
Atomization free energy at 298.15 K (kcal/mol): -1759.4869178071