Molecule SMILES: CC1CCCC(=N)O1
Rotational constants A, B, C (GHz): 3.0521, 1.89508, 1.24855
Dipole moment mu (Debye): 3.2561
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 999.1601
Zero-point vibrational energy (Hartree): 0.167021
Internal energy at 0 K (Hartree): -365.097141
Internal energy at 298.15 K (Hartree): -365.08934
Enthalpy at 298.15 K (Hartree): -365.088396
Free energy at 298.15 K (Hartree): -365.129259
Heat capacity at 298.15 K (cal/mol K): 29.812
Atomization energy at 0 K (kcal/mol): -1797.8547005941
Atomization energy at 298.15 K (kcal/mol): -1809.8457700751
Atomization enthalpy at 298.15 K (kcal/mol): -1820.515305602
Atomization free energy at 298.15 K (kcal/mol): -1670.8876670791