Molecule SMILES: N#CC1=NCC2CC2O1
Rotational constants A, B, C (GHz): 4.01228, 1.25571, 1.03914
Dipole moment mu (Debye): 5.7516
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1108.3061
Zero-point vibrational energy (Hartree): 0.114187
Internal energy at 0 K (Hartree): -416.808717
Internal energy at 298.15 K (Hartree): -416.80139
Enthalpy at 298.15 K (Hartree): -416.800446
Free energy at 298.15 K (Hartree): -416.840888
Heat capacity at 298.15 K (cal/mol K): 27.495
Atomization energy at 0 K (kcal/mol): -1565.099062314
Atomization energy at 298.15 K (kcal/mol): -1573.8333600851
Atomization enthalpy at 298.15 K (kcal/mol): -1582.130284083
Atomization free energy at 298.15 K (kcal/mol): -1462.157465882