Molecule SMILES: CC12OC3(CC1C23)C#N
Rotational constants A, B, C (GHz): 3.81483, 1.33102, 1.16036
Dipole moment mu (Debye): 4.8599
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1066.1335
Zero-point vibrational energy (Hartree): 0.123689
Internal energy at 0 K (Hartree): -400.69878
Internal energy at 298.15 K (Hartree): -400.691218
Enthalpy at 298.15 K (Hartree): -400.690274
Free energy at 298.15 K (Hartree): -400.730607
Heat capacity at 298.15 K (cal/mol K): 29.382
Atomization energy at 0 K (kcal/mol): -1644.7167767251
Atomization energy at 298.15 K (kcal/mol): -1654.192790134
Atomization enthalpy at 298.15 K (kcal/mol): -1663.082710137
Atomization free energy at 298.15 K (kcal/mol): -1535.18194323