Molecule SMILES: N#CC12CNC(CO1)C2
Rotational constants A, B, C (GHz): 3.34482, 1.46476, 1.31148
Dipole moment mu (Debye): 4.7398
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 994.5275
Zero-point vibrational energy (Hartree): 0.139221
Internal energy at 0 K (Hartree): -418.011988
Internal energy at 298.15 K (Hartree): -418.004907
Enthalpy at 298.15 K (Hartree): -418.003963
Free energy at 298.15 K (Hartree): -418.043369
Heat capacity at 298.15 K (cal/mol K): 28.209
Atomization energy at 0 K (kcal/mol): -1692.310824339
Atomization energy at 298.15 K (kcal/mol): -1702.976594812
Atomization enthalpy at 298.15 K (kcal/mol): -1712.45951082
Atomization free energy at 298.15 K (kcal/mol): -1575.502534025