Molecule SMILES: OCC1CC2NC12C#C
Rotational constants A, B, C (GHz): 2.69224, 1.20178, 0.96773
Dipole moment mu (Debye): 0.8705
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1247.936
Zero-point vibrational energy (Hartree): 0.146512
Internal energy at 0 K (Hartree): -401.862108
Internal energy at 298.15 K (Hartree): -401.853169
Enthalpy at 298.15 K (Hartree): -401.852225
Free energy at 298.15 K (Hartree): -401.895814
Heat capacity at 298.15 K (cal/mol K): 33.697
Atomization energy at 0 K (kcal/mol): -1746.863946763
Atomization energy at 298.15 K (kcal/mol): -1757.252985767
Atomization enthalpy at 298.15 K (kcal/mol): -1767.32889778
Atomization free energy at 298.15 K (kcal/mol): -1625.1372409071