Molecule SMILES: NC1(CC#N)COC1=O
Rotational constants A, B, C (GHz): 2.72883, 1.29246, 1.11496
Dipole moment mu (Debye): 4.8842
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1101.8717
Zero-point vibrational energy (Hartree): 0.112584
Internal energy at 0 K (Hartree): -453.97079
Internal energy at 298.15 K (Hartree): -453.962195
Enthalpy at 298.15 K (Hartree): -453.961251
Free energy at 298.15 K (Hartree): -454.004512
Heat capacity at 298.15 K (cal/mol K): 30.632
Atomization energy at 0 K (kcal/mol): -1530.125475708
Atomization energy at 298.15 K (kcal/mol): -1538.063464558
Atomization enthalpy at 298.15 K (kcal/mol): -1546.360388556
Atomization free energy at 298.15 K (kcal/mol): -1427.901122063