Molecule SMILES: C1C(=NO)C=C(C1=O)N
Rotational constants A, B, C (GHz): 3.57926, 1.11451, 0.85469
Dipole moment mu (Debye): 2.4773
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.1501
Electronic spatial extent r2 (Bohr^2): 1258.0923
Zero-point vibrational energy (Hartree): 0.112533
Internal energy at 0 K (Hartree): -453.952014
Internal energy at 298.15 K (Hartree): -453.943663
Enthalpy at 298.15 K (Hartree): -453.942718
Free energy at 298.15 K (Hartree): -453.984851
Heat capacity at 298.15 K (cal/mol K): 31.539
Atomization energy at 0 K (kcal/mol): -1518.3433667241
Atomization energy at 298.15 K (kcal/mol): -1526.4344677701
Atomization enthalpy at 298.15 K (kcal/mol): -1534.730764259
Atomization free energy at 298.15 K (kcal/mol): -1415.563667614