Molecule SMILES: CC1(COC2CC12)C#N
Rotational constants A, B, C (GHz): 2.62822, 1.48202, 1.32558
Dipole moment mu (Debye): 4.1014
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1044.9882
Zero-point vibrational energy (Hartree): 0.148242
Internal energy at 0 K (Hartree): -401.950137
Internal energy at 298.15 K (Hartree): -401.942039
Enthalpy at 298.15 K (Hartree): -401.941095
Free energy at 298.15 K (Hartree): -401.982512
Heat capacity at 298.15 K (cal/mol K): 31.3
Atomization energy at 0 K (kcal/mol): -1802.1029365241
Atomization energy at 298.15 K (kcal/mol): -1813.0197105971
Atomization enthalpy at 298.15 K (kcal/mol): -1823.09562261
Atomization free energy at 298.15 K (kcal/mol): -1679.541016189