Molecule SMILES: CNC1=NC(CO1)C#C
Rotational constants A, B, C (GHz): 4.50853, 0.93855, 0.85761
Dipole moment mu (Debye): 2.0436
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1368.194
Zero-point vibrational energy (Hartree): 0.135793
Internal energy at 0 K (Hartree): -417.987034
Internal energy at 298.15 K (Hartree): -417.977847
Enthalpy at 298.15 K (Hartree): -417.976903
Free energy at 298.15 K (Hartree): -418.021971
Heat capacity at 298.15 K (cal/mol K): 32.507
Atomization energy at 0 K (kcal/mol): -1676.651964753
Atomization energy at 298.15 K (kcal/mol): -1685.996201272
Atomization enthalpy at 298.15 K (kcal/mol): -1695.47911728
Atomization free energy at 298.15 K (kcal/mol): -1562.075096443