Molecule SMILES: OC12CN3CC=CC1C23
Rotational constants A, B, C (GHz): 3.34811, 1.63895, 1.34877
Dipole moment mu (Debye): 1.9643
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 971.5859
Zero-point vibrational energy (Hartree): 0.149561
Internal energy at 0 K (Hartree): -401.903179
Internal energy at 298.15 K (Hartree): -401.896114
Enthalpy at 298.15 K (Hartree): -401.89517
Free energy at 298.15 K (Hartree): -401.934089
Heat capacity at 298.15 K (cal/mol K): 29.391
Atomization energy at 0 K (kcal/mol): -1772.636368902
Atomization energy at 298.15 K (kcal/mol): -1784.201359772
Atomization enthalpy at 298.15 K (kcal/mol): -1794.277271785
Atomization free energy at 298.15 K (kcal/mol): -1649.155147882