Molecule SMILES: N#CC1CN1C1COC1
Rotational constants A, B, C (GHz): 3.13238, 1.13115, 0.92771
Dipole moment mu (Debye): 3.1903
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1244.0443
Zero-point vibrational energy (Hartree): 0.136032
Internal energy at 0 K (Hartree): -417.956001
Internal energy at 298.15 K (Hartree): -417.947624
Enthalpy at 298.15 K (Hartree): -417.94668
Free energy at 298.15 K (Hartree): -417.990297
Heat capacity at 298.15 K (cal/mol K): 29.822
Atomization energy at 0 K (kcal/mol): -1657.178477956
Atomization energy at 298.15 K (kcal/mol): -1667.0309967651
Atomization enthalpy at 298.15 K (kcal/mol): -1676.513912773
Atomization free energy at 298.15 K (kcal/mol): -1542.199376377