Molecule SMILES: CCC1NCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.82807, 1.22291, 0.96171
Dipole moment mu (Debye): 3.6104
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.092
HOMO-LUMO gap (Hartree): 0.1249
Electronic spatial extent r2 (Bohr^2): 1247.9606
Zero-point vibrational energy (Hartree): 0.147131
Internal energy at 0 K (Hartree): -439.107573
Internal energy at 298.15 K (Hartree): -439.09861
Enthalpy at 298.15 K (Hartree): -439.097665
Free energy at 298.15 K (Hartree): -439.141937
Heat capacity at 298.15 K (cal/mol K): 32.477
Atomization energy at 0 K (kcal/mol): -1764.219590685
Atomization energy at 298.15 K (kcal/mol): -1774.5929419641
Atomization enthalpy at 298.15 K (kcal/mol): -1784.668226468
Atomization free energy at 298.15 K (kcal/mol): -1642.649762079