Molecule SMILES: CC1OC(=O)NC=C1C
Rotational constants A, B, C (GHz): 2.9025, 1.37336, 1.0658
Dipole moment mu (Debye): 4.597
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1158.7088
Zero-point vibrational energy (Hartree): 0.147835
Internal energy at 0 K (Hartree): -439.150232
Internal energy at 298.15 K (Hartree): -439.141455
Enthalpy at 298.15 K (Hartree): -439.14051
Free energy at 298.15 K (Hartree): -439.183705
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1790.9884971161
Atomization energy at 298.15 K (kcal/mol): -1801.4785650691
Atomization enthalpy at 298.15 K (kcal/mol): -1811.553849573
Atomization free energy at 298.15 K (kcal/mol): -1668.859557991