Molecule SMILES: C#CC1CC11COC=N1
Rotational constants A, B, C (GHz): 3.43088, 1.24955, 1.06378
Dipole moment mu (Debye): 1.115
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1125.1704
Zero-point vibrational energy (Hartree): 0.124243
Internal energy at 0 K (Hartree): -400.714802
Internal energy at 298.15 K (Hartree): -400.706936
Enthalpy at 298.15 K (Hartree): -400.705992
Free energy at 298.15 K (Hartree): -400.747444
Heat capacity at 298.15 K (cal/mol K): 29.847
Atomization energy at 0 K (kcal/mol): -1654.7707259231
Atomization energy at 298.15 K (kcal/mol): -1664.0559765961
Atomization enthalpy at 298.15 K (kcal/mol): -1672.945896599
Atomization free energy at 298.15 K (kcal/mol): -1545.747312263