Molecule SMILES: O=CC12C3CC=C1CN23
Rotational constants A, B, C (GHz): 2.98739, 1.54176, 1.43009
Dipole moment mu (Debye): 3.4087
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 966.4357
Zero-point vibrational energy (Hartree): 0.12395
Internal energy at 0 K (Hartree): -400.631274
Internal energy at 298.15 K (Hartree): -400.624112
Enthalpy at 298.15 K (Hartree): -400.623168
Free energy at 298.15 K (Hartree): -400.663014
Heat capacity at 298.15 K (cal/mol K): 27.746
Atomization energy at 0 K (kcal/mol): -1602.3561541711
Atomization energy at 298.15 K (kcal/mol): -1612.0831711801
Atomization enthalpy at 298.15 K (kcal/mol): -1620.973091183
Atomization free energy at 298.15 K (kcal/mol): -1492.7667273931