Molecule SMILES: O=CCC1C2C3CN3C12
Rotational constants A, B, C (GHz): 4.244, 0.92848, 0.8723
Dipole moment mu (Debye): 1.3157
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1336.8583
Zero-point vibrational energy (Hartree): 0.146769
Internal energy at 0 K (Hartree): -401.849931
Internal energy at 298.15 K (Hartree): -401.841904
Enthalpy at 298.15 K (Hartree): -401.84096
Free energy at 298.15 K (Hartree): -401.883538
Heat capacity at 298.15 K (cal/mol K): 30.24
Atomization energy at 0 K (kcal/mol): -1739.2227696701
Atomization energy at 298.15 K (kcal/mol): -1750.184096882
Atomization enthalpy at 298.15 K (kcal/mol): -1760.260008895
Atomization free energy at 298.15 K (kcal/mol): -1617.433940423