Molecule SMILES: CC#CC(C)C1CN1C
Rotational constants A, B, C (GHz): 3.17804, 0.81475, 0.69843
Dipole moment mu (Debye): 1.2579
Isotropic polarizability alpha (Bohr^3): 92.61
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1707.7185
Zero-point vibrational energy (Hartree): 0.191406
Internal energy at 0 K (Hartree): -367.159232
Internal energy at 298.15 K (Hartree): -367.14816
Enthalpy at 298.15 K (Hartree): -367.147216
Free energy at 298.15 K (Hartree): -367.198184
Heat capacity at 298.15 K (cal/mol K): 38.749
Atomization energy at 0 K (kcal/mol): -2069.302543814
Atomization energy at 298.15 K (kcal/mol): -2081.9079446061
Atomization enthalpy at 298.15 K (kcal/mol): -2094.355840639
Atomization free energy at 298.15 K (kcal/mol): -1924.3818503001