Molecule SMILES: N#CC12CCOC1CN2
Rotational constants A, B, C (GHz): 2.70689, 1.5418, 1.28986
Dipole moment mu (Debye): 4.6748
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1019.6686
Zero-point vibrational energy (Hartree): 0.138242
Internal energy at 0 K (Hartree): -417.999746
Internal energy at 298.15 K (Hartree): -417.992224
Enthalpy at 298.15 K (Hartree): -417.99128
Free energy at 298.15 K (Hartree): -418.031824
Heat capacity at 298.15 K (cal/mol K): 28.976
Atomization energy at 0 K (kcal/mol): -1684.6288591611
Atomization energy at 298.15 K (kcal/mol): -1695.0178981651
Atomization enthalpy at 298.15 K (kcal/mol): -1704.500814173
Atomization free energy at 298.15 K (kcal/mol): -1568.25794262