Molecule SMILES: C1OC2C3NC3CC12
Rotational constants A, B, C (GHz): 3.66994, 2.34627, 1.90183
Dipole moment mu (Debye): 2.7279
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 753.55
Zero-point vibrational energy (Hartree): 0.145598
Internal energy at 0 K (Hartree): -363.822652
Internal energy at 298.15 K (Hartree): -363.816647
Enthalpy at 298.15 K (Hartree): -363.815703
Free energy at 298.15 K (Hartree): -363.852567
Heat capacity at 298.15 K (cal/mol K): 24.5
Atomization energy at 0 K (kcal/mol): -1625.953002607
Atomization energy at 298.15 K (kcal/mol): -1637.293972764
Atomization enthalpy at 298.15 K (kcal/mol): -1646.777516281
Atomization free energy at 298.15 K (kcal/mol): -1510.974528537