Molecule SMILES: N#CC1NCC2COC12
Rotational constants A, B, C (GHz): 2.47494, 1.7442, 1.29122
Dipole moment mu (Debye): 5.9107
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1000.9679
Zero-point vibrational energy (Hartree): 0.138788
Internal energy at 0 K (Hartree): -417.989549
Internal energy at 298.15 K (Hartree): -417.982016
Enthalpy at 298.15 K (Hartree): -417.981072
Free energy at 298.15 K (Hartree): -418.022388
Heat capacity at 298.15 K (cal/mol K): 28.248
Atomization energy at 0 K (kcal/mol): -1678.230149888
Atomization energy at 298.15 K (kcal/mol): -1688.612286293
Atomization enthalpy at 298.15 K (kcal/mol): -1698.095202301
Atomization free energy at 298.15 K (kcal/mol): -1562.336767696