Molecule SMILES: CC1(O)CCC1NC=O
Rotational constants A, B, C (GHz): 2.58906, 1.08864, 1.00774
Dipole moment mu (Debye): 4.9442
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1298.4186
Zero-point vibrational energy (Hartree): 0.169548
Internal energy at 0 K (Hartree): -440.304752
Internal energy at 298.15 K (Hartree): -440.295091
Enthalpy at 298.15 K (Hartree): -440.294147
Free energy at 298.15 K (Hartree): -440.339542
Heat capacity at 298.15 K (cal/mol K): 35.912
Atomization energy at 0 K (kcal/mol): -1887.6085678821
Atomization energy at 298.15 K (kcal/mol): -1899.3210233671
Atomization enthalpy at 298.15 K (kcal/mol): -1910.58292739
Atomization free energy at 298.15 K (kcal/mol): -1752.935096338