Molecule SMILES: N#CC1=NC2CC2CO1
Rotational constants A, B, C (GHz): 4.11553, 1.25533, 1.05975
Dipole moment mu (Debye): 5.8093
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1095.1843
Zero-point vibrational energy (Hartree): 0.114481
Internal energy at 0 K (Hartree): -416.811135
Internal energy at 298.15 K (Hartree): -416.803871
Enthalpy at 298.15 K (Hartree): -416.802927
Free energy at 298.15 K (Hartree): -416.843052
Heat capacity at 298.15 K (cal/mol K): 27.393
Atomization energy at 0 K (kcal/mol): -1566.616379076
Atomization energy at 298.15 K (kcal/mol): -1575.3902099141
Atomization enthalpy at 298.15 K (kcal/mol): -1583.687133912
Atomization free energy at 298.15 K (kcal/mol): -1463.515395358