Molecule SMILES: CC12CC(=O)CC1N2
Rotational constants A, B, C (GHz): 4.1024, 1.70132, 1.41561
Dipole moment mu (Debye): 1.789
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 906.6333
Zero-point vibrational energy (Hartree): 0.142511
Internal energy at 0 K (Hartree): -363.878552
Internal energy at 298.15 K (Hartree): -363.871268
Enthalpy at 298.15 K (Hartree): -363.870324
Free energy at 298.15 K (Hartree): -363.909955
Heat capacity at 298.15 K (cal/mol K): 28.193
Atomization energy at 0 K (kcal/mol): -1661.0307557071
Atomization energy at 298.15 K (kcal/mol): -1671.569141853
Atomization enthalpy at 298.15 K (kcal/mol): -1681.05268537
Atomization free energy at 298.15 K (kcal/mol): -1546.9860150291