Molecule SMILES: CC12CC(=O)NCC1N2
Rotational constants A, B, C (GHz): 2.75866, 1.48098, 1.11968
Dipole moment mu (Debye): 3.1883
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1119.4683
Zero-point vibrational energy (Hartree): 0.161394
Internal energy at 0 K (Hartree): -419.236916
Internal energy at 298.15 K (Hartree): -419.228674
Enthalpy at 298.15 K (Hartree): -419.22773
Free energy at 298.15 K (Hartree): -419.269608
Heat capacity at 298.15 K (cal/mol K): 31.891
Atomization energy at 0 K (kcal/mol): -1833.112548777
Atomization energy at 298.15 K (kcal/mol): -1844.8268867891
Atomization enthalpy at 298.15 K (kcal/mol): -1855.4957948071
Atomization free energy at 298.15 K (kcal/mol): -1703.7559609901