Molecule SMILES: CCC1(C)C2NC(=O)C12
Rotational constants A, B, C (GHz): 2.62234, 1.30186, 1.11375
Dipole moment mu (Debye): 3.9166
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1194.6233
Zero-point vibrational energy (Hartree): 0.170117
Internal energy at 0 K (Hartree): -403.150557
Internal energy at 298.15 K (Hartree): -403.141466
Enthalpy at 298.15 K (Hartree): -403.140522
Free energy at 298.15 K (Hartree): -403.1844
Heat capacity at 298.15 K (cal/mol K): 34.495
Atomization energy at 0 K (kcal/mol): -1927.52567039
Atomization energy at 298.15 K (kcal/mol): -1939.596433514
Atomization enthalpy at 298.15 K (kcal/mol): -1950.858337537
Atomization free energy at 298.15 K (kcal/mol): -1792.513971495