Molecule SMILES: N#CC1OCCN=CO1
Rotational constants A, B, C (GHz): 2.52765, 1.57948, 1.33324
Dipole moment mu (Debye): 2.5927
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 990.3065
Zero-point vibrational energy (Hartree): 0.113757
Internal energy at 0 K (Hartree): -453.943131
Internal energy at 298.15 K (Hartree): -453.935425
Enthalpy at 298.15 K (Hartree): -453.934481
Free energy at 298.15 K (Hartree): -453.975808
Heat capacity at 298.15 K (cal/mol K): 28.102
Atomization energy at 0 K (kcal/mol): -1512.769204277
Atomization energy at 298.15 K (kcal/mol): -1521.265048628
Atomization enthalpy at 298.15 K (kcal/mol): -1529.561972626
Atomization free energy at 298.15 K (kcal/mol): -1409.889103727