Molecule SMILES: N#CC1NC2(CC2)C=C1
Rotational constants A, B, C (GHz): 3.55833, 1.16758, 1.0548
Dipole moment mu (Debye): 4.947
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1169.3986
Zero-point vibrational energy (Hartree): 0.137228
Internal energy at 0 K (Hartree): -380.863329
Internal energy at 298.15 K (Hartree): -380.855464
Enthalpy at 298.15 K (Hartree): -380.85452
Free energy at 298.15 K (Hartree): -380.896203
Heat capacity at 298.15 K (cal/mol K): 30.281
Atomization energy at 0 K (kcal/mol): -1735.701816671
Atomization energy at 298.15 K (kcal/mol): -1745.876247597
Atomization enthalpy at 298.15 K (kcal/mol): -1755.359163605
Atomization free energy at 298.15 K (kcal/mol): -1620.086420966