Molecule SMILES: N=C1OCC2(CN2)C=C1
Rotational constants A, B, C (GHz): 4.15833, 1.21943, 1.04433
Dipole moment mu (Debye): 3.7116
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1140.7752
Zero-point vibrational energy (Hartree): 0.138166
Internal energy at 0 K (Hartree): -417.997197
Internal energy at 298.15 K (Hartree): -417.989724
Enthalpy at 298.15 K (Hartree): -417.98878
Free energy at 298.15 K (Hartree): -418.029236
Heat capacity at 298.15 K (cal/mol K): 29.201
Atomization energy at 0 K (kcal/mol): -1683.0293387201
Atomization energy at 298.15 K (kcal/mol): -1693.449125665
Atomization enthalpy at 298.15 K (kcal/mol): -1702.932041673
Atomization free energy at 298.15 K (kcal/mol): -1566.633949328