Molecule SMILES: O=C1NC2C3CC3C2O1
Rotational constants A, B, C (GHz): 3.65952, 1.49617, 1.42036
Dipole moment mu (Debye): 5.1053
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 940.4906
Zero-point vibrational energy (Hartree): 0.126947
Internal energy at 0 K (Hartree): -437.905449
Internal energy at 298.15 K (Hartree): -437.898687
Enthalpy at 298.15 K (Hartree): -437.897743
Free energy at 298.15 K (Hartree): -437.936878
Heat capacity at 298.15 K (cal/mol K): 26.742
Atomization energy at 0 K (kcal/mol): -1637.727581483
Atomization energy at 298.15 K (kcal/mol): -1647.704974583
Atomization enthalpy at 298.15 K (kcal/mol): -1656.594894586
Atomization free energy at 298.15 K (kcal/mol): -1527.686975734