Molecule SMILES: O=C1CN=C2OCC2N1
Rotational constants A, B, C (GHz): 3.76736, 1.41728, 1.08376
Dipole moment mu (Debye): 4.26
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1043.8427
Zero-point vibrational energy (Hartree): 0.115161
Internal energy at 0 K (Hartree): -453.961764
Internal energy at 298.15 K (Hartree): -453.954776
Enthalpy at 298.15 K (Hartree): -453.953832
Free energy at 298.15 K (Hartree): -453.993362
Heat capacity at 298.15 K (cal/mol K): 26.779
Atomization energy at 0 K (kcal/mol): -1524.4615794741
Atomization energy at 298.15 K (kcal/mol): -1533.407975287
Atomization enthalpy at 298.15 K (kcal/mol): -1541.704899285
Atomization free energy at 298.15 K (kcal/mol): -1420.904396713