Molecule SMILES: O=CCC1C2C3CC3N12
Rotational constants A, B, C (GHz): 4.25042, 0.9414, 0.87471
Dipole moment mu (Debye): 2.4341
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1332.9722
Zero-point vibrational energy (Hartree): 0.146636
Internal energy at 0 K (Hartree): -401.849093
Internal energy at 298.15 K (Hartree): -401.841054
Enthalpy at 298.15 K (Hartree): -401.84011
Free energy at 298.15 K (Hartree): -401.882672
Heat capacity at 298.15 K (cal/mol K): 30.376
Atomization energy at 0 K (kcal/mol): -1738.696917128
Atomization energy at 298.15 K (kcal/mol): -1749.650714232
Atomization enthalpy at 298.15 K (kcal/mol): -1759.726626245
Atomization free energy at 298.15 K (kcal/mol): -1616.890517629