Molecule SMILES: CC1(C)CC2(CN2)C1O
Rotational constants A, B, C (GHz): 2.554, 1.37049, 1.12937
Dipole moment mu (Debye): 2.3061
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1201.336
Zero-point vibrational energy (Hartree): 0.192808
Internal energy at 0 K (Hartree): -404.310689
Internal energy at 298.15 K (Hartree): -404.301093
Enthalpy at 298.15 K (Hartree): -404.300149
Free energy at 298.15 K (Hartree): -404.344398
Heat capacity at 298.15 K (cal/mol K): 37.373
Atomization energy at 0 K (kcal/mol): -2027.6673216641
Atomization energy at 298.15 K (kcal/mol): -2041.1982982311
Atomization enthalpy at 298.15 K (kcal/mol): -2053.646194264
Atomization free energy at 298.15 K (kcal/mol): -1879.2005747911