Molecule SMILES: N#CC12COCC1CN2
Rotational constants A, B, C (GHz): 2.68956, 1.55354, 1.28759
Dipole moment mu (Debye): 3.89
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1017.7335
Zero-point vibrational energy (Hartree): 0.138494
Internal energy at 0 K (Hartree): -417.997893
Internal energy at 298.15 K (Hartree): -417.990411
Enthalpy at 298.15 K (Hartree): -417.989467
Free energy at 298.15 K (Hartree): -418.029918
Heat capacity at 298.15 K (cal/mol K): 28.716
Atomization energy at 0 K (kcal/mol): -1683.466084984
Atomization energy at 298.15 K (kcal/mol): -1693.880224348
Atomization enthalpy at 298.15 K (kcal/mol): -1703.363140356
Atomization free energy at 298.15 K (kcal/mol): -1567.061910466