Molecule SMILES: CCC1OC2(CC12)C#N
Rotational constants A, B, C (GHz): 4.2276, 0.98511, 0.88089
Dipole moment mu (Debye): 4.8268
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1340.6853
Zero-point vibrational energy (Hartree): 0.146894
Internal energy at 0 K (Hartree): -401.924194
Internal energy at 298.15 K (Hartree): -401.915571
Enthalpy at 298.15 K (Hartree): -401.914627
Free energy at 298.15 K (Hartree): -401.957698
Heat capacity at 298.15 K (cal/mol K): 32.087
Atomization energy at 0 K (kcal/mol): -1785.8234705371
Atomization energy at 298.15 K (kcal/mol): -1796.410802385
Atomization enthalpy at 298.15 K (kcal/mol): -1806.486714398
Atomization free energy at 298.15 K (kcal/mol): -1663.970007863