Molecule SMILES: CC1(C#N)C2COC12
Rotational constants A, B, C (GHz): 4.51652, 1.60958, 1.43525
Dipole moment mu (Debye): 3.5077
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 878.1352
Zero-point vibrational energy (Hartree): 0.118695
Internal energy at 0 K (Hartree): -362.630266
Internal energy at 298.15 K (Hartree): -362.623019
Enthalpy at 298.15 K (Hartree): -362.622075
Free energy at 298.15 K (Hartree): -362.661572
Heat capacity at 298.15 K (cal/mol K): 26.991
Atomization energy at 0 K (kcal/mol): -1505.571676047
Atomization energy at 298.15 K (kcal/mol): -1514.356174538
Atomization enthalpy at 298.15 K (kcal/mol): -1522.653726045
Atomization free energy at 298.15 K (kcal/mol): -1404.837028768