Molecule SMILES: OC1CC2CC(=O)C1N2
Rotational constants A, B, C (GHz): 2.21031, 2.00919, 1.45612
Dipole moment mu (Debye): 4.766
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 954.8078
Zero-point vibrational energy (Hartree): 0.150013
Internal energy at 0 K (Hartree): -439.101601
Internal energy at 298.15 K (Hartree): -439.09418
Enthalpy at 298.15 K (Hartree): -439.093235
Free energy at 298.15 K (Hartree): -439.133444
Heat capacity at 298.15 K (cal/mol K): 29.697
Atomization energy at 0 K (kcal/mol): -1760.4721069371
Atomization energy at 298.15 K (kcal/mol): -1771.8130770941
Atomization enthalpy at 298.15 K (kcal/mol): -1781.888361598
Atomization free energy at 298.15 K (kcal/mol): -1637.320328142