Molecule SMILES: N#CC1CNC2CC2O1
Rotational constants A, B, C (GHz): 3.75606, 1.21564, 1.0162
Dipole moment mu (Debye): 4.6426
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1149.5945
Zero-point vibrational energy (Hartree): 0.137879
Internal energy at 0 K (Hartree): -417.981873
Internal energy at 298.15 K (Hartree): -417.974224
Enthalpy at 298.15 K (Hartree): -417.97328
Free energy at 298.15 K (Hartree): -418.014145
Heat capacity at 298.15 K (cal/mol K): 29.539
Atomization energy at 0 K (kcal/mol): -1673.413390804
Atomization energy at 298.15 K (kcal/mol): -1683.722736165
Atomization enthalpy at 298.15 K (kcal/mol): -1693.205652173
Atomization free energy at 298.15 K (kcal/mol): -1557.164211009