Molecule SMILES: CC1OC2C1C2(C)C#N
Rotational constants A, B, C (GHz): 3.67362, 1.11077, 1.00884
Dipole moment mu (Debye): 3.8149
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1225.8563
Zero-point vibrational energy (Hartree): 0.146417
Internal energy at 0 K (Hartree): -401.927685
Internal energy at 298.15 K (Hartree): -401.91894
Enthalpy at 298.15 K (Hartree): -401.917996
Free energy at 298.15 K (Hartree): -401.960803
Heat capacity at 298.15 K (cal/mol K): 32.768
Atomization energy at 0 K (kcal/mol): -1788.0141044561
Atomization energy at 298.15 K (kcal/mol): -1798.5248802061
Atomization enthalpy at 298.15 K (kcal/mol): -1808.600792219
Atomization free energy at 298.15 K (kcal/mol): -1665.918423308