Molecule SMILES: OC1CC11CC(O1)C#N
Rotational constants A, B, C (GHz): 4.86447, 0.9174, 0.87809
Dipole moment mu (Debye): 4.595
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1303.5036
Zero-point vibrational energy (Hartree): 0.122897
Internal energy at 0 K (Hartree): -437.848696
Internal energy at 298.15 K (Hartree): -437.840245
Enthalpy at 298.15 K (Hartree): -437.839301
Free energy at 298.15 K (Hartree): -437.882356
Heat capacity at 298.15 K (cal/mol K): 31.105
Atomization energy at 0 K (kcal/mol): -1602.1145632061
Atomization energy at 298.15 K (kcal/mol): -1611.032093605
Atomization enthalpy at 298.15 K (kcal/mol): -1619.922013608
Atomization free energy at 298.15 K (kcal/mol): -1493.473930036