Molecule SMILES: CC1CC2OC12CC#N
Rotational constants A, B, C (GHz): 2.85101, 1.29072, 1.04272
Dipole moment mu (Debye): 4.6955
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1176.6068
Zero-point vibrational energy (Hartree): 0.146618
Internal energy at 0 K (Hartree): -401.93161
Internal energy at 298.15 K (Hartree): -401.922913
Enthalpy at 298.15 K (Hartree): -401.921969
Free energy at 298.15 K (Hartree): -401.965406
Heat capacity at 298.15 K (cal/mol K): 32.164
Atomization energy at 0 K (kcal/mol): -1790.477077281
Atomization energy at 298.15 K (kcal/mol): -1801.017973463
Atomization enthalpy at 298.15 K (kcal/mol): -1811.093885476
Atomization free energy at 298.15 K (kcal/mol): -1668.806847235