Molecule SMILES: NC(=O)CC1COCO1
Rotational constants A, B, C (GHz): 4.21562, 0.93474, 0.80065
Dipole moment mu (Debye): 2.9291
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1379.3551
Zero-point vibrational energy (Hartree): 0.148469
Internal energy at 0 K (Hartree): -476.25523
Internal energy at 298.15 K (Hartree): -476.246396
Enthalpy at 298.15 K (Hartree): -476.245452
Free energy at 298.15 K (Hartree): -476.29029
Heat capacity at 298.15 K (cal/mol K): 31.671
Atomization energy at 0 K (kcal/mol): -1720.199834335
Atomization energy at 298.15 K (kcal/mol): -1730.6535067661
Atomization enthalpy at 298.15 K (kcal/mol): -1740.729418779
Atomization free energy at 298.15 K (kcal/mol): -1598.810728321