Molecule SMILES: CN=C1CC(N)C(=O)O1
Rotational constants A, B, C (GHz): 3.42592, 1.13998, 0.88302
Dipole moment mu (Debye): 1.1795
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1291.7127
Zero-point vibrational energy (Hartree): 0.136079
Internal energy at 0 K (Hartree): -455.190991
Internal energy at 298.15 K (Hartree): -455.182023
Enthalpy at 298.15 K (Hartree): -455.181079
Free energy at 298.15 K (Hartree): -455.225259
Heat capacity at 298.15 K (cal/mol K): 32.016
Atomization energy at 0 K (kcal/mol): -1667.960965103
Atomization energy at 298.15 K (kcal/mol): -1677.4419985841
Atomization enthalpy at 298.15 K (kcal/mol): -1686.924914592
Atomization free energy at 298.15 K (kcal/mol): -1552.7082696