Molecule SMILES: N#CC1=NC2CCC2O1
Rotational constants A, B, C (GHz): 4.50371, 1.17357, 1.06483
Dipole moment mu (Debye): 5.0923
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1111.4749
Zero-point vibrational energy (Hartree): 0.11443
Internal energy at 0 K (Hartree): -416.817425
Internal energy at 298.15 K (Hartree): -416.810269
Enthalpy at 298.15 K (Hartree): -416.809324
Free energy at 298.15 K (Hartree): -416.849598
Heat capacity at 298.15 K (cal/mol K): 26.708
Atomization energy at 0 K (kcal/mol): -1570.563410686
Atomization energy at 298.15 K (kcal/mol): -1579.405012496
Atomization enthalpy at 298.15 K (kcal/mol): -1587.701308985
Atomization free energy at 298.15 K (kcal/mol): -1467.623069272