Molecule SMILES: N#CC1(CN2CC2)CO1
Rotational constants A, B, C (GHz): 2.73075, 1.2631, 0.95544
Dipole moment mu (Debye): 4.0889
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1229.3625
Zero-point vibrational energy (Hartree): 0.13482
Internal energy at 0 K (Hartree): -417.953209
Internal energy at 298.15 K (Hartree): -417.944572
Enthalpy at 298.15 K (Hartree): -417.943628
Free energy at 298.15 K (Hartree): -417.987306
Heat capacity at 298.15 K (cal/mol K): 31.209
Atomization energy at 0 K (kcal/mol): -1655.426472828
Atomization energy at 298.15 K (kcal/mol): -1665.115839297
Atomization enthalpy at 298.15 K (kcal/mol): -1674.598755305
Atomization free energy at 298.15 K (kcal/mol): -1540.322496958