Molecule SMILES: N#CC1OCC11CN1
Rotational constants A, B, C (GHz): 3.20174, 1.93201, 1.39067
Dipole moment mu (Debye): 2.9564
Isotropic polarizability alpha (Bohr^3): 62
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 869.6519
Zero-point vibrational energy (Hartree): 0.107591
Internal energy at 0 K (Hartree): -378.672747
Internal energy at 298.15 K (Hartree): -378.665643
Enthalpy at 298.15 K (Hartree): -378.664699
Free energy at 298.15 K (Hartree): -378.704513
Heat capacity at 298.15 K (cal/mol K): 25.669
Atomization energy at 0 K (kcal/mol): -1383.624714532
Atomization energy at 298.15 K (kcal/mol): -1391.609766557
Atomization enthalpy at 298.15 K (kcal/mol): -1399.314322059
Atomization free energy at 298.15 K (kcal/mol): -1289.55609536