Molecule SMILES: OC(C#C)C12CCC1N2
Rotational constants A, B, C (GHz): 3.00206, 1.27815, 1.04425
Dipole moment mu (Debye): 2.9008
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1176.2415
Zero-point vibrational energy (Hartree): 0.147076
Internal energy at 0 K (Hartree): -401.86577
Internal energy at 298.15 K (Hartree): -401.857225
Enthalpy at 298.15 K (Hartree): -401.856281
Free energy at 298.15 K (Hartree): -401.899032
Heat capacity at 298.15 K (cal/mol K): 32.846
Atomization energy at 0 K (kcal/mol): -1749.1618847211
Atomization energy at 298.15 K (kcal/mol): -1759.7981622711
Atomization enthalpy at 298.15 K (kcal/mol): -1769.874074284
Atomization free energy at 298.15 K (kcal/mol): -1627.156564869