Molecule SMILES: CC12C3CC(CC1=O)N23
Rotational constants A, B, C (GHz): 2.52595, 1.99771, 1.39565
Dipole moment mu (Debye): 2.351
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 963.0777
Zero-point vibrational energy (Hartree): 0.148609
Internal energy at 0 K (Hartree): -401.946196
Internal energy at 298.15 K (Hartree): -401.938704
Enthalpy at 298.15 K (Hartree): -401.937759
Free energy at 298.15 K (Hartree): -401.977919
Heat capacity at 298.15 K (cal/mol K): 29.593
Atomization energy at 0 K (kcal/mol): -1799.6299235551
Atomization energy at 298.15 K (kcal/mol): -1810.9269680821
Atomization enthalpy at 298.15 K (kcal/mol): -1821.002252586
Atomization free energy at 298.15 K (kcal/mol): -1676.6588673521