Molecule SMILES: CCC1CC(O1)=NC
Rotational constants A, B, C (GHz): 4.60541, 1.1619, 0.99353
Dipole moment mu (Debye): 2.3292
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1232.9533
Zero-point vibrational energy (Hartree): 0.164367
Internal energy at 0 K (Hartree): -365.070146
Internal energy at 298.15 K (Hartree): -365.061169
Enthalpy at 298.15 K (Hartree): -365.060225
Free energy at 298.15 K (Hartree): -365.104345
Heat capacity at 298.15 K (cal/mol K): 31.634
Atomization energy at 0 K (kcal/mol): -1780.9150951391
Atomization energy at 298.15 K (kcal/mol): -1792.1682140361
Atomization enthalpy at 298.15 K (kcal/mol): -1802.837749563
Atomization free energy at 298.15 K (kcal/mol): -1655.2539078531