Molecule SMILES: CC1(O)C2NC1C2(C)O
Rotational constants A, B, C (GHz): 2.81813, 1.5657, 1.156
Dipole moment mu (Debye): 1.3841
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1101.6543
Zero-point vibrational energy (Hartree): 0.168927
Internal energy at 0 K (Hartree): -440.207653
Internal energy at 298.15 K (Hartree): -440.198472
Enthalpy at 298.15 K (Hartree): -440.197528
Free energy at 298.15 K (Hartree): -440.240493
Heat capacity at 298.15 K (cal/mol K): 36.401
Atomization energy at 0 K (kcal/mol): -1826.678071491
Atomization energy at 298.15 K (kcal/mol): -1838.691731296
Atomization enthalpy at 298.15 K (kcal/mol): -1849.953635319
Atomization free energy at 298.15 K (kcal/mol): -1690.7809573971