Molecule SMILES: O=C1NC2CC(C2)O1
Rotational constants A, B, C (GHz): 4.31926, 2.05806, 1.7754
Dipole moment mu (Debye): 5.1864
Isotropic polarizability alpha (Bohr^3): 60.51
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 756.6174
Zero-point vibrational energy (Hartree): 0.121522
Internal energy at 0 K (Hartree): -399.829898
Internal energy at 298.15 K (Hartree): -399.823701
Enthalpy at 298.15 K (Hartree): -399.822757
Free energy at 298.15 K (Hartree): -399.860297
Heat capacity at 298.15 K (cal/mol K): 24.445
Atomization energy at 0 K (kcal/mol): -1494.166699972
Atomization energy at 298.15 K (kcal/mol): -1503.609455404
Atomization enthalpy at 298.15 K (kcal/mol): -1511.907006911
Atomization free energy at 298.15 K (kcal/mol): -1392.606878358