Molecule SMILES: O=C1NC23CCC12CC3
Rotational constants A, B, C (GHz): 2.56529, 1.73907, 1.55693
Dipole moment mu (Debye): 3.7417
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 954.2598
Zero-point vibrational energy (Hartree): 0.148942
Internal energy at 0 K (Hartree): -401.918095
Internal energy at 298.15 K (Hartree): -401.910677
Enthalpy at 298.15 K (Hartree): -401.909733
Free energy at 298.15 K (Hartree): -401.949772
Heat capacity at 298.15 K (cal/mol K): 29.666
Atomization energy at 0 K (kcal/mol): -1781.996293146
Atomization energy at 298.15 K (kcal/mol): -1793.3397733391
Atomization enthalpy at 298.15 K (kcal/mol): -1803.415685352
Atomization free energy at 298.15 K (kcal/mol): -1658.996371529