Molecule SMILES: COCC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.98195, 1.49272, 1.13069
Dipole moment mu (Debye): 4.6332
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1089.6281
Zero-point vibrational energy (Hartree): 0.141159
Internal energy at 0 K (Hartree): -363.852077
Internal energy at 298.15 K (Hartree): -363.843452
Enthalpy at 298.15 K (Hartree): -363.842508
Free energy at 298.15 K (Hartree): -363.885712
Heat capacity at 298.15 K (cal/mol K): 30.366
Atomization energy at 0 K (kcal/mol): -1644.4174549321
Atomization energy at 298.15 K (kcal/mol): -1654.114351509
Atomization enthalpy at 298.15 K (kcal/mol): -1663.597895026
Atomization free energy at 298.15 K (kcal/mol): -1531.773314342