Molecule SMILES: C#CCNC12CC1OC2
Rotational constants A, B, C (GHz): 3.32576, 1.12217, 0.94412
Dipole moment mu (Debye): 1.7648
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1249.7632
Zero-point vibrational energy (Hartree): 0.146414
Internal energy at 0 K (Hartree): -401.847687
Internal energy at 298.15 K (Hartree): -401.839019
Enthalpy at 298.15 K (Hartree): -401.838075
Free energy at 298.15 K (Hartree): -401.881631
Heat capacity at 298.15 K (cal/mol K): 32.699
Atomization energy at 0 K (kcal/mol): -1737.814639474
Atomization energy at 298.15 K (kcal/mol): -1748.3737334171
Atomization enthalpy at 298.15 K (kcal/mol): -1758.44964543
Atomization free energy at 298.15 K (kcal/mol): -1616.2372807601