Molecule SMILES: C1NC11C2CC1OCO2
Rotational constants A, B, C (GHz): 2.81538, 1.67306, 1.59388
Dipole moment mu (Debye): 2.244
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 935.318
Zero-point vibrational energy (Hartree): 0.150047
Internal energy at 0 K (Hartree): -439.023187
Internal energy at 298.15 K (Hartree): -439.016206
Enthalpy at 298.15 K (Hartree): -439.015262
Free energy at 298.15 K (Hartree): -439.054256
Heat capacity at 298.15 K (cal/mol K): 28.406
Atomization energy at 0 K (kcal/mol): -1711.2666162111
Atomization energy at 298.15 K (kcal/mol): -1722.8836903281
Atomization enthalpy at 298.15 K (kcal/mol): -1732.959602341
Atomization free energy at 298.15 K (kcal/mol): -1587.62914545