Molecule SMILES: O=C1NC23CC(C2)CC13
Rotational constants A, B, C (GHz): 3.54345, 1.50154, 1.30876
Dipole moment mu (Debye): 3.5594
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 995.7712
Zero-point vibrational energy (Hartree): 0.150906
Internal energy at 0 K (Hartree): -401.924274
Internal energy at 298.15 K (Hartree): -401.917686
Enthalpy at 298.15 K (Hartree): -401.916742
Free energy at 298.15 K (Hartree): -401.955033
Heat capacity at 298.15 K (cal/mol K): 27.812
Atomization energy at 0 K (kcal/mol): -1785.873671257
Atomization energy at 298.15 K (kcal/mol): -1797.73798392
Atomization enthalpy at 298.15 K (kcal/mol): -1807.813895933
Atomization free energy at 298.15 K (kcal/mol): -1662.297696378