Molecule SMILES: CC1(CCC2OC12)C#N
Rotational constants A, B, C (GHz): 2.57676, 1.50369, 1.32591
Dipole moment mu (Debye): 2.4678
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1042.1049
Zero-point vibrational energy (Hartree): 0.148318
Internal energy at 0 K (Hartree): -401.964568
Internal energy at 298.15 K (Hartree): -401.956447
Enthalpy at 298.15 K (Hartree): -401.955502
Free energy at 298.15 K (Hartree): -401.997037
Heat capacity at 298.15 K (cal/mol K): 31.195
Atomization energy at 0 K (kcal/mol): -1811.1585189031
Atomization energy at 298.15 K (kcal/mol): -1822.0608602691
Atomization enthalpy at 298.15 K (kcal/mol): -1832.136144773
Atomization free energy at 298.15 K (kcal/mol): -1688.655584414