Molecule SMILES: CC#CCC1C(C)N1C
Rotational constants A, B, C (GHz): 3.46132, 0.74644, 0.68362
Dipole moment mu (Debye): 1.3291
Isotropic polarizability alpha (Bohr^3): 91.82
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1764.4092
Zero-point vibrational energy (Hartree): 0.191228
Internal energy at 0 K (Hartree): -367.158814
Internal energy at 298.15 K (Hartree): -367.147531
Enthalpy at 298.15 K (Hartree): -367.146587
Free energy at 298.15 K (Hartree): -367.197912
Heat capacity at 298.15 K (cal/mol K): 38.926
Atomization energy at 0 K (kcal/mol): -2069.0402450521
Atomization energy at 298.15 K (kcal/mol): -2081.5132414451
Atomization enthalpy at 298.15 K (kcal/mol): -2093.961137478
Atomization free energy at 298.15 K (kcal/mol): -1924.211167852