Molecule SMILES: CC12NC1C1(CC1)C2O
Rotational constants A, B, C (GHz): 2.76702, 1.40376, 1.22361
Dipole moment mu (Debye): 2.6267
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1127.129
Zero-point vibrational energy (Hartree): 0.170654
Internal energy at 0 K (Hartree): -403.092273
Internal energy at 298.15 K (Hartree): -403.083654
Enthalpy at 298.15 K (Hartree): -403.08271
Free energy at 298.15 K (Hartree): -403.125066
Heat capacity at 298.15 K (cal/mol K): 33.925
Atomization energy at 0 K (kcal/mol): -1890.951935834
Atomization energy at 298.15 K (kcal/mol): -1903.3188832061
Atomization enthalpy at 298.15 K (kcal/mol): -1914.580787229
Atomization free energy at 298.15 K (kcal/mol): -1755.281352489