Molecule SMILES: N#CC1C2NC2C11CO1
Rotational constants A, B, C (GHz): 2.31807, 1.74776, 1.20809
Dipole moment mu (Debye): 4.577
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1014.865
Zero-point vibrational energy (Hartree): 0.112767
Internal energy at 0 K (Hartree): -416.740508
Internal energy at 298.15 K (Hartree): -416.73307
Enthalpy at 298.15 K (Hartree): -416.732126
Free energy at 298.15 K (Hartree): -416.772634
Heat capacity at 298.15 K (cal/mol K): 28.171
Atomization energy at 0 K (kcal/mol): -1522.297300933
Atomization energy at 298.15 K (kcal/mol): -1530.961945205
Atomization enthalpy at 298.15 K (kcal/mol): -1539.258869203
Atomization free energy at 298.15 K (kcal/mol): -1419.327466596