Molecule SMILES: CC12NC1C1(C)CC2O1
Rotational constants A, B, C (GHz): 3.08053, 1.52795, 1.40157
Dipole moment mu (Debye): 1.3853
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1036.7447
Zero-point vibrational energy (Hartree): 0.171181
Internal energy at 0 K (Hartree): -403.095998
Internal energy at 298.15 K (Hartree): -403.088047
Enthalpy at 298.15 K (Hartree): -403.087103
Free energy at 298.15 K (Hartree): -403.127756
Heat capacity at 298.15 K (cal/mol K): 32.468
Atomization energy at 0 K (kcal/mol): -1893.289406859
Atomization energy at 298.15 K (kcal/mol): -1906.0755302431
Atomization enthalpy at 298.15 K (kcal/mol): -1917.337434266
Atomization free energy at 298.15 K (kcal/mol): -1756.969351699