Molecule SMILES: O=C1C2CN2C11CC1
Rotational constants A, B, C (GHz): 3.06952, 2.42883, 1.63558
Dipole moment mu (Debye): 2.1832
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 797.83
Zero-point vibrational energy (Hartree): 0.118923
Internal energy at 0 K (Hartree): -362.617329
Internal energy at 298.15 K (Hartree): -362.61066
Enthalpy at 298.15 K (Hartree): -362.609716
Free energy at 298.15 K (Hartree): -362.648028
Heat capacity at 298.15 K (cal/mol K): 25.732
Atomization energy at 0 K (kcal/mol): -1497.453592114
Atomization energy at 298.15 K (kcal/mol): -1506.6007908071
Atomization enthalpy at 298.15 K (kcal/mol): -1514.898342314
Atomization free energy at 298.15 K (kcal/mol): -1396.338046872