Molecule SMILES: NC1=C(C=O)C2OC2C1
Rotational constants A, B, C (GHz): 2.30286, 1.65691, 1.0342
Dipole moment mu (Debye): 6.2545
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1112.9651
Zero-point vibrational energy (Hartree): 0.124083
Internal energy at 0 K (Hartree): -437.894596
Internal energy at 298.15 K (Hartree): -437.886414
Enthalpy at 298.15 K (Hartree): -437.885469
Free energy at 298.15 K (Hartree): -437.9273
Heat capacity at 298.15 K (cal/mol K): 30.609
Atomization energy at 0 K (kcal/mol): -1630.917226306
Atomization energy at 298.15 K (kcal/mol): -1640.003556626
Atomization enthalpy at 298.15 K (kcal/mol): -1648.89284912
Atomization free energy at 298.15 K (kcal/mol): -1521.676694532