Molecule SMILES: N#CC1CC2OCC2N1
Rotational constants A, B, C (GHz): 2.57832, 1.63491, 1.47571
Dipole moment mu (Debye): 4.0939
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 963.0007
Zero-point vibrational energy (Hartree): 0.138699
Internal energy at 0 K (Hartree): -418.000925
Internal energy at 298.15 K (Hartree): -417.993523
Enthalpy at 298.15 K (Hartree): -417.992578
Free energy at 298.15 K (Hartree): -418.032968
Heat capacity at 298.15 K (cal/mol K): 28.336
Atomization energy at 0 K (kcal/mol): -1685.368692272
Atomization energy at 298.15 K (kcal/mol): -1695.833032356
Atomization enthalpy at 298.15 K (kcal/mol): -1705.315320855
Atomization free energy at 298.15 K (kcal/mol): -1568.975812916