Molecule SMILES: O=C1NC23CC2(CC3)O1
Rotational constants A, B, C (GHz): 3.6901, 1.4936, 1.41847
Dipole moment mu (Debye): 4.3919
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 946.9342
Zero-point vibrational energy (Hartree): 0.126129
Internal energy at 0 K (Hartree): -437.884421
Internal energy at 298.15 K (Hartree): -437.877635
Enthalpy at 298.15 K (Hartree): -437.87669
Free energy at 298.15 K (Hartree): -437.915371
Heat capacity at 298.15 K (cal/mol K): 27.609
Atomization energy at 0 K (kcal/mol): -1624.532322231
Atomization energy at 298.15 K (kcal/mol): -1634.4946551151
Atomization enthalpy at 298.15 K (kcal/mol): -1643.383947609
Atomization free energy at 298.15 K (kcal/mol): -1514.191139671