Molecule SMILES: N#CC1CCOC=NC1
Rotational constants A, B, C (GHz): 2.39321, 1.49749, 1.27227
Dipole moment mu (Debye): 4.0372
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1053.6092
Zero-point vibrational energy (Hartree): 0.138149
Internal energy at 0 K (Hartree): -418.025195
Internal energy at 298.15 K (Hartree): -418.017176
Enthalpy at 298.15 K (Hartree): -418.016232
Free energy at 298.15 K (Hartree): -418.058209
Heat capacity at 298.15 K (cal/mol K): 29.514
Atomization energy at 0 K (kcal/mol): -1700.598335702
Atomization energy at 298.15 K (kcal/mol): -1710.675502733
Atomization enthalpy at 298.15 K (kcal/mol): -1720.158418741
Atomization free energy at 298.15 K (kcal/mol): -1584.814767585