Molecule SMILES: CC1CCCCC(=N)O1
Rotational constants A, B, C (GHz): 1.98069, 1.66006, 0.98057
Dipole moment mu (Debye): 3.3456
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1263.8764
Zero-point vibrational energy (Hartree): 0.195909
Internal energy at 0 K (Hartree): -404.374316
Internal energy at 298.15 K (Hartree): -404.365337
Enthalpy at 298.15 K (Hartree): -404.364393
Free energy at 298.15 K (Hartree): -404.408022
Heat capacity at 298.15 K (cal/mol K): 34.575
Atomization energy at 0 K (kcal/mol): -2067.5938368071
Atomization energy at 298.15 K (kcal/mol): -2081.5119864271
Atomization enthalpy at 298.15 K (kcal/mol): -2093.95988246
Atomization free energy at 298.15 K (kcal/mol): -1919.1252074071