Molecule SMILES: C1C(CO1)CNC=O
Rotational constants A, B, C (GHz): 5.34026, 1.04676, 0.99512
Dipole moment mu (Debye): 2.5825
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1176.3815
Zero-point vibrational energy (Hartree): 0.142456
Internal energy at 0 K (Hartree): -400.997281
Internal energy at 298.15 K (Hartree): -400.988914
Enthalpy at 298.15 K (Hartree): -400.98797
Free energy at 298.15 K (Hartree): -401.031927
Heat capacity at 298.15 K (cal/mol K): 28.484
Atomization energy at 0 K (kcal/mol): -1598.858419005
Atomization energy at 298.15 K (kcal/mol): -1608.716585395
Atomization enthalpy at 298.15 K (kcal/mol): -1618.200128912
Atomization free energy at 298.15 K (kcal/mol): -1486.592666342