Molecule SMILES: N#CC#CC1COC=N1
Rotational constants A, B, C (GHz): 5.7865, 0.71605, 0.68716
Dipole moment mu (Debye): 5.0154
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1538.8179
Zero-point vibrational energy (Hartree): 0.090575
Internal energy at 0 K (Hartree): -415.598872
Internal energy at 298.15 K (Hartree): -415.59109
Enthalpy at 298.15 K (Hartree): -415.590146
Free energy at 298.15 K (Hartree): -415.632636
Heat capacity at 298.15 K (cal/mol K): 26.851
Atomization energy at 0 K (kcal/mol): -1433.762056123
Atomization energy at 298.15 K (kcal/mol): -1440.4337318111
Atomization enthalpy at 298.15 K (kcal/mol): -1447.544663799
Atomization free energy at 298.15 K (kcal/mol): -1345.1910433