Molecule SMILES: CC1(C)CC2NC(=O)C12
Rotational constants A, B, C (GHz): 2.68975, 1.49521, 1.21334
Dipole moment mu (Debye): 3.6129
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1102.6333
Zero-point vibrational energy (Hartree): 0.170767
Internal energy at 0 K (Hartree): -403.165572
Internal energy at 298.15 K (Hartree): -403.156939
Enthalpy at 298.15 K (Hartree): -403.155995
Free energy at 298.15 K (Hartree): -403.198479
Heat capacity at 298.15 K (cal/mol K): 33.694
Atomization energy at 0 K (kcal/mol): -1936.947718025
Atomization energy at 298.15 K (kcal/mol): -1949.3058802711
Atomization enthalpy at 298.15 K (kcal/mol): -1960.567784294
Atomization free energy at 298.15 K (kcal/mol): -1801.3486707061