Molecule SMILES: NC1=NC(C#C)C2OC12
Rotational constants A, B, C (GHz): 3.30938, 1.35125, 1.09481
Dipole moment mu (Debye): 2.6516
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1087.3625
Zero-point vibrational energy (Hartree): 0.112639
Internal energy at 0 K (Hartree): -416.75661
Internal energy at 298.15 K (Hartree): -416.748827
Enthalpy at 298.15 K (Hartree): -416.747883
Free energy at 298.15 K (Hartree): -416.788783
Heat capacity at 298.15 K (cal/mol K): 30.158
Atomization energy at 0 K (kcal/mol): -1532.401450851
Atomization energy at 298.15 K (kcal/mol): -1540.849604518
Atomization enthalpy at 298.15 K (kcal/mol): -1549.146528516
Atomization free energy at 298.15 K (kcal/mol): -1429.461109437