Molecule SMILES: CC12CCC1C(=O)N2
Rotational constants A, B, C (GHz): 3.35583, 2.00627, 1.54365
Dipole moment mu (Debye): 3.8927
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 866.0097
Zero-point vibrational energy (Hartree): 0.142725
Internal energy at 0 K (Hartree): -363.879023
Internal energy at 298.15 K (Hartree): -363.871691
Enthalpy at 298.15 K (Hartree): -363.870747
Free energy at 298.15 K (Hartree): -363.910351
Heat capacity at 298.15 K (cal/mol K): 28.341
Atomization energy at 0 K (kcal/mol): -1661.3263124461
Atomization energy at 298.15 K (kcal/mol): -1671.8345781601
Atomization enthalpy at 298.15 K (kcal/mol): -1681.318121677
Atomization free energy at 298.15 K (kcal/mol): -1547.2345085931