Molecule SMILES: CCCNC(=O)C1CN1
Rotational constants A, B, C (GHz): 5.06923, 0.65491, 0.64515
Dipole moment mu (Debye): 3.6573
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1839.9364
Zero-point vibrational energy (Hartree): 0.18283
Internal energy at 0 K (Hartree): -420.422118
Internal energy at 298.15 K (Hartree): -420.411961
Enthalpy at 298.15 K (Hartree): -420.411017
Free energy at 298.15 K (Hartree): -420.45923
Heat capacity at 298.15 K (cal/mol K): 35.778
Atomization energy at 0 K (kcal/mol): -1948.9858506811
Atomization energy at 298.15 K (kcal/mol): -1961.2756144461
Atomization enthalpy at 298.15 K (kcal/mol): -1973.130514474
Atomization free energy at 298.15 K (kcal/mol): -1809.031890902