Molecule SMILES: CC#CC1N2CC1(O)C2
Rotational constants A, B, C (GHz): 3.44745, 0.97578, 0.87439
Dipole moment mu (Debye): 1.6141
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1394.1917
Zero-point vibrational energy (Hartree): 0.146365
Internal energy at 0 K (Hartree): -401.844869
Internal energy at 298.15 K (Hartree): -401.83579
Enthalpy at 298.15 K (Hartree): -401.834846
Free energy at 298.15 K (Hartree): -401.88009
Heat capacity at 298.15 K (cal/mol K): 33.06
Atomization energy at 0 K (kcal/mol): -1736.0463191121
Atomization energy at 298.15 K (kcal/mol): -1746.347506856
Atomization enthalpy at 298.15 K (kcal/mol): -1756.423418869
Atomization free energy at 298.15 K (kcal/mol): -1615.270289391