Molecule SMILES: NC1=NC2CC1(O)C=C2
Rotational constants A, B, C (GHz): 2.53763, 1.98297, 1.5212
Dipole moment mu (Debye): 2.517
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 914.1323
Zero-point vibrational energy (Hartree): 0.138089
Internal energy at 0 K (Hartree): -418.008238
Internal energy at 298.15 K (Hartree): -418.000877
Enthalpy at 298.15 K (Hartree): -417.999933
Free energy at 298.15 K (Hartree): -418.039292
Heat capacity at 298.15 K (cal/mol K): 30.675
Atomization energy at 0 K (kcal/mol): -1689.957665589
Atomization energy at 298.15 K (kcal/mol): -1700.447733542
Atomization enthalpy at 298.15 K (kcal/mol): -1709.93064955
Atomization free energy at 298.15 K (kcal/mol): -1572.944179832