Molecule SMILES: CCC1CN1C(=O)NC
Rotational constants A, B, C (GHz): 2.86948, 1.08142, 0.86118
Dipole moment mu (Debye): 3.3574
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1424.6667
Zero-point vibrational energy (Hartree): 0.181768
Internal energy at 0 K (Hartree): -420.424102
Internal energy at 298.15 K (Hartree): -420.413818
Enthalpy at 298.15 K (Hartree): -420.412874
Free energy at 298.15 K (Hartree): -420.459905
Heat capacity at 298.15 K (cal/mol K): 36.584
Atomization energy at 0 K (kcal/mol): -1950.230828537
Atomization energy at 298.15 K (kcal/mol): -1962.4408986591
Atomization enthalpy at 298.15 K (kcal/mol): -1974.295798687
Atomization free energy at 298.15 K (kcal/mol): -1809.455459477