Molecule SMILES: N#CC1OCC=C1
Rotational constants A, B, C (GHz): 6.13505, 2.12769, 1.82654
Dipole moment mu (Debye): 4.4719
Isotropic polarizability alpha (Bohr^3): 55.64
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 678.3839
Zero-point vibrational energy (Hartree): 0.090997
Internal energy at 0 K (Hartree): -323.382399
Internal energy at 298.15 K (Hartree): -323.376361
Enthalpy at 298.15 K (Hartree): -323.375417
Free energy at 298.15 K (Hartree): -323.41262
Heat capacity at 298.15 K (cal/mol K): 21.369
Atomization energy at 0 K (kcal/mol): -1254.223573606
Atomization energy at 298.15 K (kcal/mol): -1261.100444737
Atomization enthalpy at 298.15 K (kcal/mol): -1267.619635738
Atomization free energy at 298.15 K (kcal/mol): -1175.306159239