Molecule SMILES: CC1(CCC1O)N1CC1
Rotational constants A, B, C (GHz): 2.58235, 1.2569, 1.21521
Dipole moment mu (Debye): 1.9699
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1192.6147
Zero-point vibrational energy (Hartree): 0.192857
Internal energy at 0 K (Hartree): -404.302741
Internal energy at 298.15 K (Hartree): -404.293233
Enthalpy at 298.15 K (Hartree): -404.292288
Free energy at 298.15 K (Hartree): -404.336613
Heat capacity at 298.15 K (cal/mol K): 36.548
Atomization energy at 0 K (kcal/mol): -2022.6798801321
Atomization energy at 298.15 K (kcal/mol): -2036.266077491
Atomization enthalpy at 298.15 K (kcal/mol): -2048.713346015
Atomization free energy at 298.15 K (kcal/mol): -1874.3154172261