Molecule SMILES: CC1CCC2NC2CO1
Rotational constants A, B, C (GHz): 2.72711, 1.42441, 1.07918
Dipole moment mu (Debye): 2.1971
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1199.4806
Zero-point vibrational energy (Hartree): 0.196317
Internal energy at 0 K (Hartree): -404.333039
Internal energy at 298.15 K (Hartree): -404.324618
Enthalpy at 298.15 K (Hartree): -404.323674
Free energy at 298.15 K (Hartree): -404.365779
Heat capacity at 298.15 K (cal/mol K): 33.444
Atomization energy at 0 K (kcal/mol): -2041.692147814
Atomization energy at 298.15 K (kcal/mol): -2055.960447456
Atomization enthalpy at 298.15 K (kcal/mol): -2068.408343489
Atomization free energy at 298.15 K (kcal/mol): -1892.61734472