Molecule SMILES: N#CC#CC1OCC=C1
Rotational constants A, B, C (GHz): 5.30895, 0.73141, 0.70441
Dipole moment mu (Debye): 5.5267
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1545.0558
Zero-point vibrational energy (Hartree): 0.101188
Internal energy at 0 K (Hartree): -399.528352
Internal energy at 298.15 K (Hartree): -399.520383
Enthalpy at 298.15 K (Hartree): -399.519439
Free energy at 298.15 K (Hartree): -399.562056
Heat capacity at 298.15 K (cal/mol K): 28.173
Atomization energy at 0 K (kcal/mol): -1538.114292787
Atomization energy at 298.15 K (kcal/mol): -1545.557804545
Atomization enthalpy at 298.15 K (kcal/mol): -1553.261732538
Atomization free energy at 298.15 K (kcal/mol): -1443.128255457