Molecule SMILES: CC12CC=CC(=O)C1N2
Rotational constants A, B, C (GHz): 2.72504, 1.56054, 1.16196
Dipole moment mu (Debye): 4.0373
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1084.0163
Zero-point vibrational energy (Hartree): 0.148812
Internal energy at 0 K (Hartree): -401.967438
Internal energy at 298.15 K (Hartree): -401.959559
Enthalpy at 298.15 K (Hartree): -401.958615
Free energy at 298.15 K (Hartree): -401.999585
Heat capacity at 298.15 K (cal/mol K): 30.804
Atomization energy at 0 K (kcal/mol): -1812.9594697331
Atomization energy at 298.15 K (kcal/mol): -1824.0136682771
Atomization enthalpy at 298.15 K (kcal/mol): -1834.08958029
Atomization free energy at 298.15 K (kcal/mol): -1690.2544773461