Molecule SMILES: N=C1NC=CCOC1=O
Rotational constants A, B, C (GHz): 2.53782, 1.77609, 1.15789
Dipole moment mu (Debye): 4.3616
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1017.5378
Zero-point vibrational energy (Hartree): 0.114822
Internal energy at 0 K (Hartree): -453.97785
Internal energy at 298.15 K (Hartree): -453.970289
Enthalpy at 298.15 K (Hartree): -453.969345
Free energy at 298.15 K (Hartree): -454.010317
Heat capacity at 298.15 K (cal/mol K): 28.419
Atomization energy at 0 K (kcal/mol): -1534.555689248
Atomization energy at 298.15 K (kcal/mol): -1543.142522404
Atomization enthalpy at 298.15 K (kcal/mol): -1551.439446402
Atomization free energy at 298.15 K (kcal/mol): -1431.543811808