Molecule SMILES: C1OC1C1C2C3CC3N12
Rotational constants A, B, C (GHz): 3.58978, 1.41053, 1.22277
Dipole moment mu (Debye): 2.0047
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1049.6505
Zero-point vibrational energy (Hartree): 0.147703
Internal energy at 0 K (Hartree): -401.812973
Internal energy at 298.15 K (Hartree): -401.805529
Enthalpy at 298.15 K (Hartree): -401.804585
Free energy at 298.15 K (Hartree): -401.845382
Heat capacity at 298.15 K (cal/mol K): 29.167
Atomization energy at 0 K (kcal/mol): -1716.0312920481
Atomization energy at 298.15 K (kcal/mol): -1727.3584570071
Atomization enthalpy at 298.15 K (kcal/mol): -1737.43436902
Atomization free energy at 298.15 K (kcal/mol): -1593.4907070191