Molecule SMILES: CC1(N)C(O)C1(C)C#N
Rotational constants A, B, C (GHz): 2.09317, 1.45026, 1.20147
Dipole moment mu (Debye): 3.6213
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1145.4758
Zero-point vibrational energy (Hartree): 0.15695
Internal energy at 0 K (Hartree): -419.202409
Internal energy at 298.15 K (Hartree): -419.192065
Enthalpy at 298.15 K (Hartree): -419.191121
Free energy at 298.15 K (Hartree): -419.236825
Heat capacity at 298.15 K (cal/mol K): 38.074
Atomization energy at 0 K (kcal/mol): -1811.459095714
Atomization energy at 298.15 K (kcal/mol): -1821.854409808
Atomization enthalpy at 298.15 K (kcal/mol): -1832.523317826
Atomization free energy at 298.15 K (kcal/mol): -1683.184333443