Molecule SMILES: CC1C(C)C11CNC1=O
Rotational constants A, B, C (GHz): 2.49362, 1.18769, 1.18315
Dipole moment mu (Debye): 3.6755
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1216.8251
Zero-point vibrational energy (Hartree): 0.16999
Internal energy at 0 K (Hartree): -403.164593
Internal energy at 298.15 K (Hartree): -403.154837
Enthalpy at 298.15 K (Hartree): -403.153893
Free energy at 298.15 K (Hartree): -403.200287
Heat capacity at 298.15 K (cal/mol K): 34.978
Atomization energy at 0 K (kcal/mol): -1936.3333867141
Atomization energy at 298.15 K (kcal/mol): -1947.9868563531
Atomization enthalpy at 298.15 K (kcal/mol): -1959.248760376
Atomization free energy at 298.15 K (kcal/mol): -1802.4832069781