Molecule SMILES: CN=C1NCC(=O)C1O
Rotational constants A, B, C (GHz): 3.01024, 1.28236, 0.94228
Dipole moment mu (Debye): 4.0959
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1220.0224
Zero-point vibrational energy (Hartree): 0.134538
Internal energy at 0 K (Hartree): -455.159789
Internal energy at 298.15 K (Hartree): -455.150546
Enthalpy at 298.15 K (Hartree): -455.149602
Free energy at 298.15 K (Hartree): -455.194201
Heat capacity at 298.15 K (cal/mol K): 32.941
Atomization energy at 0 K (kcal/mol): -1648.381429285
Atomization energy at 298.15 K (kcal/mol): -1657.6898977911
Atomization enthalpy at 298.15 K (kcal/mol): -1667.172813799
Atomization free energy at 298.15 K (kcal/mol): -1533.219095078