Molecule SMILES: CC1(COC1)C(N)C#N
Rotational constants A, B, C (GHz): 2.14478, 1.54171, 1.10313
Dipole moment mu (Debye): 5.0146
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1150.5143
Zero-point vibrational energy (Hartree): 0.158795
Internal energy at 0 K (Hartree): -419.185256
Internal energy at 298.15 K (Hartree): -419.175756
Enthalpy at 298.15 K (Hartree): -419.174812
Free energy at 298.15 K (Hartree): -419.219919
Heat capacity at 298.15 K (cal/mol K): 34.575
Atomization energy at 0 K (kcal/mol): -1800.6954338371
Atomization energy at 298.15 K (kcal/mol): -1811.620365527
Atomization enthalpy at 298.15 K (kcal/mol): -1822.289273545
Atomization free energy at 298.15 K (kcal/mol): -1672.575666289