Molecule SMILES: COCC1C(C)C1C#N
Rotational constants A, B, C (GHz): 2.21777, 1.12635, 0.91337
Dipole moment mu (Debye): 3.9717
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1387.872
Zero-point vibrational energy (Hartree): 0.169438
Internal energy at 0 K (Hartree): -403.142518
Internal energy at 298.15 K (Hartree): -403.132382
Enthalpy at 298.15 K (Hartree): -403.131437
Free energy at 298.15 K (Hartree): -403.178443
Heat capacity at 298.15 K (cal/mol K): 35.544
Atomization energy at 0 K (kcal/mol): -1922.4811255391
Atomization energy at 298.15 K (kcal/mol): -1933.8961417581
Atomization enthalpy at 298.15 K (kcal/mol): -1945.157418272
Atomization free energy at 298.15 K (kcal/mol): -1788.7759003821