Molecule SMILES: CCC1C2CN2CC1O
Rotational constants A, B, C (GHz): 2.77029, 1.33854, 1.1288
Dipole moment mu (Debye): 1.5518
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1194.3304
Zero-point vibrational energy (Hartree): 0.195348
Internal energy at 0 K (Hartree): -404.331597
Internal energy at 298.15 K (Hartree): -404.322695
Enthalpy at 298.15 K (Hartree): -404.32175
Free energy at 298.15 K (Hartree): -404.364861
Heat capacity at 298.15 K (cal/mol K): 34.722
Atomization energy at 0 K (kcal/mol): -2040.787279836
Atomization energy at 298.15 K (kcal/mol): -2054.7537476491
Atomization enthalpy at 298.15 K (kcal/mol): -2067.201016173
Atomization free energy at 298.15 K (kcal/mol): -1892.0412914581