Molecule SMILES: OC1C2CC1(O)C1NC21
Rotational constants A, B, C (GHz): 2.61354, 1.77181, 1.49445
Dipole moment mu (Debye): 1.8918
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 944.2558
Zero-point vibrational energy (Hartree): 0.148973
Internal energy at 0 K (Hartree): -439.019074
Internal energy at 298.15 K (Hartree): -439.011653
Enthalpy at 298.15 K (Hartree): -439.010708
Free energy at 298.15 K (Hartree): -439.050281
Heat capacity at 298.15 K (cal/mol K): 30.908
Atomization energy at 0 K (kcal/mol): -1708.6856716941
Atomization energy at 298.15 K (kcal/mol): -1720.026641851
Atomization enthalpy at 298.15 K (kcal/mol): -1730.101926355
Atomization free energy at 298.15 K (kcal/mol): -1585.134797175