Molecule SMILES: CCC1NCC(O)C1=O
Rotational constants A, B, C (GHz): 2.94145, 1.15983, 0.91979
Dipole moment mu (Debye): 2.2463
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1313.2409
Zero-point vibrational energy (Hartree): 0.170964
Internal energy at 0 K (Hartree): -440.3036
Internal energy at 298.15 K (Hartree): -440.294358
Enthalpy at 298.15 K (Hartree): -440.293414
Free energy at 298.15 K (Hartree): -440.337887
Heat capacity at 298.15 K (cal/mol K): 34.48
Atomization energy at 0 K (kcal/mol): -1886.8856775141
Atomization energy at 298.15 K (kcal/mol): -1898.86105927
Atomization enthalpy at 298.15 K (kcal/mol): -1910.122963293
Atomization free energy at 298.15 K (kcal/mol): -1751.8965689431