Molecule SMILES: N#CC12CNC1CCO2
Rotational constants A, B, C (GHz): 2.63046, 1.59457, 1.31348
Dipole moment mu (Debye): 4.1972
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1012.6068
Zero-point vibrational energy (Hartree): 0.138135
Internal energy at 0 K (Hartree): -417.999883
Internal energy at 298.15 K (Hartree): -417.992344
Enthalpy at 298.15 K (Hartree): -417.991399
Free energy at 298.15 K (Hartree): -418.03199
Heat capacity at 298.15 K (cal/mol K): 28.965
Atomization energy at 0 K (kcal/mol): -1684.714827894
Atomization energy at 298.15 K (kcal/mol): -1695.093199245
Atomization enthalpy at 298.15 K (kcal/mol): -1704.575487744
Atomization free energy at 298.15 K (kcal/mol): -1568.362109114