Molecule SMILES: O=C1C(C2CC2)C2CN12
Rotational constants A, B, C (GHz): 3.05431, 1.27661, 1.00538
Dipole moment mu (Debye): 3.8727
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1196.2811
Zero-point vibrational energy (Hartree): 0.148002
Internal energy at 0 K (Hartree): -401.91091
Internal energy at 298.15 K (Hartree): -401.902975
Enthalpy at 298.15 K (Hartree): -401.902031
Free energy at 298.15 K (Hartree): -401.944035
Heat capacity at 298.15 K (cal/mol K): 30.106
Atomization energy at 0 K (kcal/mol): -1777.4876409811
Atomization energy at 298.15 K (kcal/mol): -1788.5066990211
Atomization enthalpy at 298.15 K (kcal/mol): -1798.582611034
Atomization free energy at 298.15 K (kcal/mol): -1655.3963523961