Molecule SMILES: OC1CC2N3CC3C2=C1
Rotational constants A, B, C (GHz): 3.99274, 1.25119, 1.16292
Dipole moment mu (Debye): 2.12
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1091.6375
Zero-point vibrational energy (Hartree): 0.14865
Internal energy at 0 K (Hartree): -401.872391
Internal energy at 298.15 K (Hartree): -401.864948
Enthalpy at 298.15 K (Hartree): -401.864004
Free energy at 298.15 K (Hartree): -401.904162
Heat capacity at 298.15 K (cal/mol K): 29.841
Atomization energy at 0 K (kcal/mol): -1753.31662181
Atomization energy at 298.15 K (kcal/mol): -1764.644414278
Atomization enthalpy at 298.15 K (kcal/mol): -1774.720326291
Atomization free energy at 298.15 K (kcal/mol): -1630.375686039