Molecule SMILES: CC12NC1(C)C1OCC21
Rotational constants A, B, C (GHz): 2.34131, 1.79136, 1.37444
Dipole moment mu (Debye): 1.3971
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1037.0226
Zero-point vibrational energy (Hartree): 0.170851
Internal energy at 0 K (Hartree): -403.098132
Internal energy at 298.15 K (Hartree): -403.0897
Enthalpy at 298.15 K (Hartree): -403.088756
Free energy at 298.15 K (Hartree): -403.130707
Heat capacity at 298.15 K (cal/mol K): 32.652
Atomization energy at 0 K (kcal/mol): -1894.6285110651
Atomization energy at 298.15 K (kcal/mol): -1907.1128026201
Atomization enthalpy at 298.15 K (kcal/mol): -1918.374706643
Atomization free energy at 298.15 K (kcal/mol): -1758.821130758