Molecule SMILES: N#CCC12CC(N1)C=C2
Rotational constants A, B, C (GHz): 3.76201, 1.2132, 1.12299
Dipole moment mu (Debye): 5.0965
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1109.8418
Zero-point vibrational energy (Hartree): 0.137456
Internal energy at 0 K (Hartree): -380.828002
Internal energy at 298.15 K (Hartree): -380.820569
Enthalpy at 298.15 K (Hartree): -380.819624
Free energy at 298.15 K (Hartree): -380.86031
Heat capacity at 298.15 K (cal/mol K): 29.11
Atomization energy at 0 K (kcal/mol): -1713.5338062281
Atomization energy at 298.15 K (kcal/mol): -1723.979321042
Atomization enthalpy at 298.15 K (kcal/mol): -1733.461609541
Atomization free energy at 298.15 K (kcal/mol): -1597.5632404291