Molecule SMILES: OC1CN2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.64777, 1.63985, 1.2317
Dipole moment mu (Debye): 1.9276
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1038.4213
Zero-point vibrational energy (Hartree): 0.148645
Internal energy at 0 K (Hartree): -401.875953
Internal energy at 298.15 K (Hartree): -401.868157
Enthalpy at 298.15 K (Hartree): -401.867213
Free energy at 298.15 K (Hartree): -401.907906
Heat capacity at 298.15 K (cal/mol K): 31.416
Atomization energy at 0 K (kcal/mol): -1755.551808868
Atomization energy at 298.15 K (kcal/mol): -1766.658090659
Atomization enthalpy at 298.15 K (kcal/mol): -1776.734002672
Atomization free energy at 298.15 K (kcal/mol): -1632.7250797351