Molecule SMILES: C#CC1CCCOC=N1
Rotational constants A, B, C (GHz): 3.39117, 1.1761, 0.91534
Dipole moment mu (Debye): 2.582
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1252.6641
Zero-point vibrational energy (Hartree): 0.147961
Internal energy at 0 K (Hartree): -401.915317
Internal energy at 298.15 K (Hartree): -401.906878
Enthalpy at 298.15 K (Hartree): -401.905933
Free energy at 298.15 K (Hartree): -401.948915
Heat capacity at 298.15 K (cal/mol K): 31.808
Atomization energy at 0 K (kcal/mol): -1780.2530731441
Atomization energy at 298.15 K (kcal/mol): -1790.9558666481
Atomization enthalpy at 298.15 K (kcal/mol): -1801.031151152
Atomization free energy at 298.15 K (kcal/mol): -1658.4585963161