Molecule SMILES: O=C1CN=C(N1)C1CO1
Rotational constants A, B, C (GHz): 3.98851, 1.11439, 0.92943
Dipole moment mu (Debye): 2.9298
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1205.7817
Zero-point vibrational energy (Hartree): 0.113491
Internal energy at 0 K (Hartree): -453.970873
Internal energy at 298.15 K (Hartree): -453.963327
Enthalpy at 298.15 K (Hartree): -453.962383
Free energy at 298.15 K (Hartree): -454.003438
Heat capacity at 298.15 K (cal/mol K): 27.879
Atomization energy at 0 K (kcal/mol): -1530.177558955
Atomization energy at 298.15 K (kcal/mol): -1538.773804746
Atomization enthalpy at 298.15 K (kcal/mol): -1547.070728744
Atomization free energy at 298.15 K (kcal/mol): -1427.227177397