Molecule SMILES: CC1OC(=O)C1(N)C#N
Rotational constants A, B, C (GHz): 2.02294, 1.60811, 1.25713
Dipole moment mu (Debye): 4.2002
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1058.7225
Zero-point vibrational energy (Hartree): 0.111594
Internal energy at 0 K (Hartree): -453.971529
Internal energy at 298.15 K (Hartree): -453.962518
Enthalpy at 298.15 K (Hartree): -453.961573
Free energy at 298.15 K (Hartree): -454.005436
Heat capacity at 298.15 K (cal/mol K): 31.802
Atomization energy at 0 K (kcal/mol): -1530.5892048591
Atomization energy at 298.15 K (kcal/mol): -1538.266149965
Atomization enthalpy at 298.15 K (kcal/mol): -1546.562446454
Atomization free energy at 298.15 K (kcal/mol): -1428.480940379