Molecule SMILES: CC(=O)C12CCC1N2
Rotational constants A, B, C (GHz): 3.86798, 1.74492, 1.36856
Dipole moment mu (Debye): 2.6607
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 927.4506
Zero-point vibrational energy (Hartree): 0.141816
Internal energy at 0 K (Hartree): -363.846124
Internal energy at 298.15 K (Hartree): -363.838331
Enthalpy at 298.15 K (Hartree): -363.837387
Free energy at 298.15 K (Hartree): -363.878553
Heat capacity at 298.15 K (cal/mol K): 28.713
Atomization energy at 0 K (kcal/mol): -1640.681893855
Atomization energy at 298.15 K (kcal/mol): -1650.90087792
Atomization enthalpy at 298.15 K (kcal/mol): -1660.384421437
Atomization free energy at 298.15 K (kcal/mol): -1527.280977411