Molecule SMILES: CC1(C)C2OC2C1C#N
Rotational constants A, B, C (GHz): 2.26044, 1.6034, 1.28693
Dipole moment mu (Debye): 5.088
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1063.7514
Zero-point vibrational energy (Hartree): 0.146046
Internal energy at 0 K (Hartree): -401.930009
Internal energy at 298.15 K (Hartree): -401.92132
Enthalpy at 298.15 K (Hartree): -401.920375
Free energy at 298.15 K (Hartree): -401.962995
Heat capacity at 298.15 K (cal/mol K): 32.875
Atomization energy at 0 K (kcal/mol): -1789.4724353721
Atomization energy at 298.15 K (kcal/mol): -1800.018351626
Atomization enthalpy at 298.15 K (kcal/mol): -1810.09363613
Atomization free energy at 298.15 K (kcal/mol): -1667.293923036