Molecule SMILES: N=CN1C2CC2OC1=N
Rotational constants A, B, C (GHz): 2.48764, 1.79659, 1.12448
Dipole moment mu (Debye): 1.9049
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1047.8191
Zero-point vibrational energy (Hartree): 0.126182
Internal energy at 0 K (Hartree): -434.071081
Internal energy at 298.15 K (Hartree): -434.063614
Enthalpy at 298.15 K (Hartree): -434.06267
Free energy at 298.15 K (Hartree): -434.103279
Heat capacity at 298.15 K (cal/mol K): 28.566
Atomization energy at 0 K (kcal/mol): -1580.788042332
Atomization energy at 298.15 K (kcal/mol): -1590.322414078
Atomization enthalpy at 298.15 K (kcal/mol): -1599.212334081
Atomization free energy at 298.15 K (kcal/mol): -1470.869800838