Molecule SMILES: CC1(CC2COC12)C#N
Rotational constants A, B, C (GHz): 3.21291, 1.3069, 1.19444
Dipole moment mu (Debye): 3.8581
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1092.3986
Zero-point vibrational energy (Hartree): 0.147914
Internal energy at 0 K (Hartree): -401.931017
Internal energy at 298.15 K (Hartree): -401.922802
Enthalpy at 298.15 K (Hartree): -401.921858
Free energy at 298.15 K (Hartree): -401.963883
Heat capacity at 298.15 K (cal/mol K): 30.985
Atomization energy at 0 K (kcal/mol): -1790.1049644441
Atomization energy at 298.15 K (kcal/mol): -1800.9483199641
Atomization enthalpy at 298.15 K (kcal/mol): -1811.024231977
Atomization free energy at 298.15 K (kcal/mol): -1667.8511510281