Molecule SMILES: C1C=C(NC(=O)N1)CO
Rotational constants A, B, C (GHz): 2.66971, 1.30065, 0.91203
Dipole moment mu (Debye): 4.1455
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1239.0624
Zero-point vibrational energy (Hartree): 0.138055
Internal energy at 0 K (Hartree): -455.195857
Internal energy at 298.15 K (Hartree): -455.187287
Enthalpy at 298.15 K (Hartree): -455.186343
Free energy at 298.15 K (Hartree): -455.229709
Heat capacity at 298.15 K (cal/mol K): 31.507
Atomization energy at 0 K (kcal/mol): -1671.0144238971
Atomization energy at 298.15 K (kcal/mol): -1680.7452059601
Atomization enthalpy at 298.15 K (kcal/mol): -1690.2281219681
Atomization free energy at 298.15 K (kcal/mol): -1555.50068465