Molecule SMILES: NC(=O)CC1OCC=C1
Rotational constants A, B, C (GHz): 4.14816, 0.99167, 0.83763
Dipole moment mu (Debye): 4.3825
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1340.3694
Zero-point vibrational energy (Hartree): 0.148144
Internal energy at 0 K (Hartree): -439.124816
Internal energy at 298.15 K (Hartree): -439.116156
Enthalpy at 298.15 K (Hartree): -439.115212
Free energy at 298.15 K (Hartree): -439.15919
Heat capacity at 298.15 K (cal/mol K): 31.877
Atomization energy at 0 K (kcal/mol): -1775.039728372
Atomization energy at 298.15 K (kcal/mol): -1785.603214878
Atomization enthalpy at 298.15 K (kcal/mol): -1795.679126891
Atomization free energy at 298.15 K (kcal/mol): -1653.4761748561