Molecule SMILES: CC#CC1(O)CN2CC12
Rotational constants A, B, C (GHz): 2.99939, 1.0681, 0.90744
Dipole moment mu (Debye): 3.3313
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1346.1776
Zero-point vibrational energy (Hartree): 0.145795
Internal energy at 0 K (Hartree): -401.86865
Internal energy at 298.15 K (Hartree): -401.859375
Enthalpy at 298.15 K (Hartree): -401.85843
Free energy at 298.15 K (Hartree): -401.903862
Heat capacity at 298.15 K (cal/mol K): 33.723
Atomization energy at 0 K (kcal/mol): -1750.9691106411
Atomization energy at 298.15 K (kcal/mol): -1761.147306621
Atomization enthalpy at 298.15 K (kcal/mol): -1771.222591125
Atomization free energy at 298.15 K (kcal/mol): -1630.187433339