Molecule SMILES: CC1(CC1)c2cnco2
Rotational constants A, B, C (GHz): 3.58991, 1.29941, 1.03867
Dipole moment mu (Debye): 2.2537
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1158.2616
Zero-point vibrational energy (Hartree): 0.148665
Internal energy at 0 K (Hartree): -401.974547
Internal energy at 298.15 K (Hartree): -401.966582
Enthalpy at 298.15 K (Hartree): -401.965638
Free energy at 298.15 K (Hartree): -402.007278
Heat capacity at 298.15 K (cal/mol K): 30.445
Atomization energy at 0 K (kcal/mol): -1817.420431214
Atomization energy at 298.15 K (kcal/mol): -1828.4206639841
Atomization enthalpy at 298.15 K (kcal/mol): -1838.496575997
Atomization free energy at 298.15 K (kcal/mol): -1695.0819040831