Molecule SMILES: CC1(O)C2NC2C1O
Rotational constants A, B, C (GHz): 2.74169, 2.14279, 1.81346
Dipole moment mu (Debye): 3.1583
Isotropic polarizability alpha (Bohr^3): 63.43
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 823.1843
Zero-point vibrational energy (Hartree): 0.141353
Internal energy at 0 K (Hartree): -400.94864
Internal energy at 298.15 K (Hartree): -400.940818
Enthalpy at 298.15 K (Hartree): -400.939874
Free energy at 298.15 K (Hartree): -400.980133
Heat capacity at 298.15 K (cal/mol K): 30.568
Atomization energy at 0 K (kcal/mol): -1568.335753736
Atomization energy at 298.15 K (kcal/mol): -1578.535912531
Atomization enthalpy at 298.15 K (kcal/mol): -1588.019456048
Atomization free energy at 298.15 K (kcal/mol): -1454.091465196