Molecule SMILES: CC1C2OC2C1(C)C#N
Rotational constants A, B, C (GHz): 2.44056, 1.435, 1.30566
Dipole moment mu (Debye): 2.727
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1075.655
Zero-point vibrational energy (Hartree): 0.146227
Internal energy at 0 K (Hartree): -401.929728
Internal energy at 298.15 K (Hartree): -401.920978
Enthalpy at 298.15 K (Hartree): -401.920033
Free energy at 298.15 K (Hartree): -401.962751
Heat capacity at 298.15 K (cal/mol K): 32.941
Atomization energy at 0 K (kcal/mol): -1789.2961053431
Atomization energy at 298.15 K (kcal/mol): -1799.803743548
Atomization enthalpy at 298.15 K (kcal/mol): -1809.879028052
Atomization free energy at 298.15 K (kcal/mol): -1667.1408108401