Molecule SMILES: NC1=NC2CCC2O1
Rotational constants A, B, C (GHz): 4.61977, 1.83005, 1.553
Dipole moment mu (Debye): 1.4461
Isotropic polarizability alpha (Bohr^3): 65.04
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 839.6016
Zero-point vibrational energy (Hartree): 0.133315
Internal energy at 0 K (Hartree): -379.937441
Internal energy at 298.15 K (Hartree): -379.930768
Enthalpy at 298.15 K (Hartree): -379.929824
Free energy at 298.15 K (Hartree): -379.968323
Heat capacity at 298.15 K (cal/mol K): 26.109
Atomization energy at 0 K (kcal/mol): -1549.379961864
Atomization energy at 298.15 K (kcal/mol): -1559.412575756
Atomization enthalpy at 298.15 K (kcal/mol): -1568.303123268
Atomization free energy at 298.15 K (kcal/mol): -1441.385662964