Molecule SMILES: N#CC1C2C3OC3CN12
Rotational constants A, B, C (GHz): 2.79866, 1.78435, 1.53392
Dipole moment mu (Debye): 4.6881
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 892.8863
Zero-point vibrational energy (Hartree): 0.114065
Internal energy at 0 K (Hartree): -416.765742
Internal energy at 298.15 K (Hartree): -416.758917
Enthalpy at 298.15 K (Hartree): -416.757972
Free energy at 298.15 K (Hartree): -416.796993
Heat capacity at 298.15 K (cal/mol K): 26.499
Atomization energy at 0 K (kcal/mol): -1538.131863039
Atomization energy at 298.15 K (kcal/mol): -1547.181170328
Atomization enthalpy at 298.15 K (kcal/mol): -1555.477466817
Atomization free energy at 298.15 K (kcal/mol): -1434.612958327