Molecule SMILES: O=CC1C2CC3CN1C23
Rotational constants A, B, C (GHz): 3.03817, 1.61348, 1.47543
Dipole moment mu (Debye): 1.8718
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 953.0524
Zero-point vibrational energy (Hartree): 0.148744
Internal energy at 0 K (Hartree): -401.886447
Internal energy at 298.15 K (Hartree): -401.879342
Enthalpy at 298.15 K (Hartree): -401.878398
Free energy at 298.15 K (Hartree): -401.918155
Heat capacity at 298.15 K (cal/mol K): 27.969
Atomization energy at 0 K (kcal/mol): -1762.136888314
Atomization energy at 298.15 K (kcal/mol): -1773.6767788241
Atomization enthalpy at 298.15 K (kcal/mol): -1783.752690837
Atomization free energy at 298.15 K (kcal/mol): -1639.156419476