Molecule SMILES: N#CC1CC2(CCC2)O1
Rotational constants A, B, C (GHz): 4.48436, 0.99001, 0.94509
Dipole moment mu (Debye): 4.4111
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1277.1267
Zero-point vibrational energy (Hartree): 0.147892
Internal energy at 0 K (Hartree): -401.935513
Internal energy at 298.15 K (Hartree): -401.927352
Enthalpy at 298.15 K (Hartree): -401.926408
Free energy at 298.15 K (Hartree): -401.969103
Heat capacity at 298.15 K (cal/mol K): 30.601
Atomization energy at 0 K (kcal/mol): -1792.9262449081
Atomization energy at 298.15 K (kcal/mol): -1803.803485914
Atomization enthalpy at 298.15 K (kcal/mol): -1813.879397927
Atomization free energy at 298.15 K (kcal/mol): -1671.1267480081