Molecule SMILES: O=CC12NC1C1CCC21
Rotational constants A, B, C (GHz): 4.18843, 1.24123, 1.15379
Dipole moment mu (Debye): 2.5778
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1096.0667
Zero-point vibrational energy (Hartree): 0.148486
Internal energy at 0 K (Hartree): -401.893696
Internal energy at 298.15 K (Hartree): -401.886241
Enthalpy at 298.15 K (Hartree): -401.885297
Free energy at 298.15 K (Hartree): -401.925546
Heat capacity at 298.15 K (cal/mol K): 29.306
Atomization energy at 0 K (kcal/mol): -1766.685701055
Atomization energy at 298.15 K (kcal/mol): -1778.005963415
Atomization enthalpy at 298.15 K (kcal/mol): -1788.081875428
Atomization free energy at 298.15 K (kcal/mol): -1643.794338495