Molecule SMILES: CCC1NC1C1(O)CC1
Rotational constants A, B, C (GHz): 3.3146, 0.98025, 0.92752
Dipole moment mu (Debye): 2.4833
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1409.207
Zero-point vibrational energy (Hartree): 0.193631
Internal energy at 0 K (Hartree): -404.312394
Internal energy at 298.15 K (Hartree): -404.302857
Enthalpy at 298.15 K (Hartree): -404.301913
Free energy at 298.15 K (Hartree): -404.346903
Heat capacity at 298.15 K (cal/mol K): 36.633
Atomization energy at 0 K (kcal/mol): -2028.737224509
Atomization energy at 298.15 K (kcal/mol): -2042.3052241071
Atomization enthalpy at 298.15 K (kcal/mol): -2054.75312014
Atomization free energy at 298.15 K (kcal/mol): -1880.772484836