Molecule SMILES: C#CCN1CC1C1CO1
Rotational constants A, B, C (GHz): 4.04485, 0.91933, 0.84683
Dipole moment mu (Debye): 2.2306
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1383.4805
Zero-point vibrational energy (Hartree): 0.145669
Internal energy at 0 K (Hartree): -401.8457
Internal energy at 298.15 K (Hartree): -401.836739
Enthalpy at 298.15 K (Hartree): -401.835795
Free energy at 298.15 K (Hartree): -401.88007
Heat capacity at 298.15 K (cal/mol K): 32.873
Atomization energy at 0 K (kcal/mol): -1736.5677790911
Atomization energy at 298.15 K (kcal/mol): -1746.9430128971
Atomization enthalpy at 298.15 K (kcal/mol): -1757.01892491
Atomization free energy at 298.15 K (kcal/mol): -1615.257739211