Molecule SMILES: OC(C1CN1)C1CN1
Rotational constants A, B, C (GHz): 4.5592, 1.27925, 1.1285
Dipole moment mu (Debye): 3.1873
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1081.9463
Zero-point vibrational energy (Hartree): 0.154696
Internal energy at 0 K (Hartree): -381.054088
Internal energy at 298.15 K (Hartree): -381.045955
Enthalpy at 298.15 K (Hartree): -381.045011
Free energy at 298.15 K (Hartree): -381.086958
Heat capacity at 298.15 K (cal/mol K): 30.013
Atomization energy at 0 K (kcal/mol): -1622.234384273
Atomization energy at 298.15 K (kcal/mol): -1633.127940513
Atomization enthalpy at 298.15 K (kcal/mol): -1643.204480035
Atomization free energy at 298.15 K (kcal/mol): -1502.116611493