Molecule SMILES: O=C1NC2CC2O1
Rotational constants A, B, C (GHz): 6.53238, 2.60058, 2.15573
Dipole moment mu (Debye): 4.7548
Isotropic polarizability alpha (Bohr^3): 49.47
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0455
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 592.3067
Zero-point vibrational energy (Hartree): 0.092029
Internal energy at 0 K (Hartree): -360.540793
Internal energy at 298.15 K (Hartree): -360.535441
Enthalpy at 298.15 K (Hartree): -360.534497
Free energy at 298.15 K (Hartree): -360.569796
Heat capacity at 298.15 K (cal/mol K): 20.538
Atomization energy at 0 K (kcal/mol): -1216.941381389
Atomization energy at 298.15 K (kcal/mol): -1224.248096185
Atomization enthalpy at 298.15 K (kcal/mol): -1230.767287186
Atomization free energy at 298.15 K (kcal/mol): -1137.003637388