Molecule SMILES: CC12C3CC(C1C=O)N23
Rotational constants A, B, C (GHz): 2.65444, 1.66316, 1.25583
Dipole moment mu (Debye): 1.6973
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1034.1854
Zero-point vibrational energy (Hartree): 0.147315
Internal energy at 0 K (Hartree): -401.902231
Internal energy at 298.15 K (Hartree): -401.89427
Enthalpy at 298.15 K (Hartree): -401.893326
Free energy at 298.15 K (Hartree): -401.934841
Heat capacity at 298.15 K (cal/mol K): 30.147
Atomization energy at 0 K (kcal/mol): -1772.0414903701
Atomization energy at 298.15 K (kcal/mol): -1783.0442331761
Atomization enthalpy at 298.15 K (kcal/mol): -1793.120145189
Atomization free energy at 298.15 K (kcal/mol): -1649.6270346501