Molecule SMILES: CCC1CC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.29127, 1.138, 0.87939
Dipole moment mu (Debye): 0.4262
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1321.6092
Zero-point vibrational energy (Hartree): 0.160639
Internal energy at 0 K (Hartree): -419.278419
Internal energy at 298.15 K (Hartree): -419.269625
Enthalpy at 298.15 K (Hartree): -419.268681
Free energy at 298.15 K (Hartree): -419.312528
Heat capacity at 298.15 K (cal/mol K): 32.726
Atomization energy at 0 K (kcal/mol): -1859.156054804
Atomization energy at 298.15 K (kcal/mol): -1870.5240078481
Atomization enthalpy at 298.15 K (kcal/mol): -1881.1929158661
Atomization free energy at 298.15 K (kcal/mol): -1730.6886472701