Molecule SMILES: N#CCOC1=CN=NO1
Rotational constants A, B, C (GHz): 7.76368, 0.66999, 0.61913
Dipole moment mu (Debye): 2.5319
Isotropic polarizability alpha (Bohr^3): 69.0
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0831
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1609.8526
Zero-point vibrational energy (Hartree): 0.075041
Internal energy at 0 K (Hartree): -468.811025
Internal energy at 298.15 K (Hartree): -468.802217
Enthalpy at 298.15 K (Hartree): -468.801272
Free energy at 298.15 K (Hartree): -468.846441
Heat capacity at 298.15 K (cal/mol K): 29.053
Atomization energy at 0 K (kcal/mol): -1281.609948893
Atomization energy at 298.15 K (kcal/mol): -1286.747992585
Atomization enthalpy at 298.15 K (kcal/mol): -1293.265301059
Atomization free energy at 298.15 K (kcal/mol): -1200.196931233