Molecule SMILES: N#CC#CC1CCOC1
Rotational constants A, B, C (GHz): 6.02567, 0.65709, 0.62241
Dipole moment mu (Debye): 4.4017
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1705.8449
Zero-point vibrational energy (Hartree): 0.125848
Internal energy at 0 K (Hartree): -400.740568
Internal energy at 298.15 K (Hartree): -400.732217
Enthalpy at 298.15 K (Hartree): -400.731273
Free energy at 298.15 K (Hartree): -400.774992
Heat capacity at 298.15 K (cal/mol K): 29.482
Atomization energy at 0 K (kcal/mol): -1670.939122817
Atomization energy at 298.15 K (kcal/mol): -1679.9200316251
Atomization enthalpy at 298.15 K (kcal/mol): -1688.809951628
Atomization free energy at 298.15 K (kcal/mol): -1563.033930195