Molecule SMILES: C1C2N3CC22COCC132
Rotational constants A, B, C (GHz): 3.04993, 1.86938, 1.70531
Dipole moment mu (Debye): 1.3403
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 876.777
Zero-point vibrational energy (Hartree): 0.149372
Internal energy at 0 K (Hartree): -401.820257
Internal energy at 298.15 K (Hartree): -401.813558
Enthalpy at 298.15 K (Hartree): -401.812614
Free energy at 298.15 K (Hartree): -401.851402
Heat capacity at 298.15 K (cal/mol K): 27.314
Atomization energy at 0 K (kcal/mol): -1720.6020676041
Atomization energy at 298.15 K (kcal/mol): -1732.3967267681
Atomization enthalpy at 298.15 K (kcal/mol): -1742.472638781
Atomization free energy at 298.15 K (kcal/mol): -1597.268311199