Molecule SMILES: COCC12NC1CC2C
Rotational constants A, B, C (GHz): 2.91663, 1.07916, 0.91697
Dipole moment mu (Debye): 2.5816
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1392.1935
Zero-point vibrational energy (Hartree): 0.193269
Internal energy at 0 K (Hartree): -404.295014
Internal energy at 298.15 K (Hartree): -404.28533
Enthalpy at 298.15 K (Hartree): -404.284386
Free energy at 298.15 K (Hartree): -404.329932
Heat capacity at 298.15 K (cal/mol K): 35.698
Atomization energy at 0 K (kcal/mol): -2017.831118089
Atomization energy at 298.15 K (kcal/mol): -2031.306873864
Atomization enthalpy at 298.15 K (kcal/mol): -2043.754769897
Atomization free energy at 298.15 K (kcal/mol): -1870.123029597